publications

2025

1. JMI

   Neuroevolution potential for thermal transport in silicon carbide

   Haoming Zhang, Mo Cheng, Xuanyu Jiang, Hui Zhang, Xiaodong Pi*, Deren Yang, and Tianqi Deng*

   Journal of Materials Informatics, 2025

   Bib HTML

   @article{Zhang_2025b,
     author = {Zhang, Haoming and Cheng, Mo and Jiang, Xuanyu and Zhang, Hui and Pi*, Xiaodong and Yang, Deren and Deng*, Tianqi},
     title = {Neuroevolution potential for thermal transport in silicon carbide},
     journal = {Journal of Materials Informatics},
     year = {2025},
     publisher = {OAE},
     doi = {10.20517/jmi.2025.06},
     dimensions = {true},
   }

2. arxiv

   Catalogue of chiral phonon materials

   Yue Yang, Zhenyu Xiao, Yu Mao, Zhanghuan Li, Zhenyang Wang, Tianqi Deng, Yanhao Tang, Zhi-Da Song, Yuan Li, Huiqiu Yuan, Ming Shi, and Yuanfeng Xu

   arxiv, 2025

   Bib HTML

   @article{Yang_2025,
     author = {Yang, Yue and Xiao, Zhenyu and Mao, Yu and Li, Zhanghuan and Wang, Zhenyang and Deng, Tianqi and Tang, Yanhao and Song, Zhi-Da and Li, Yuan and Yuan, Huiqiu and Shi, Ming and Xu, Yuanfeng},
     title = {Catalogue of chiral phonon materials},
     journal = {arxiv},
     year = {2025},
     doi = {10.48550/arXiv.2506.13721},
     dimensions = {true},
   }

3. arxiv

   Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations

   Masato Ohnishi, Tianqi Deng, Pol Torres, Zhihao Xu, Terumasa Tadano, Haoming Zhang, Wei Nong, Masatoshi Hanai, Zhiting Tian, Ming Hu, Xiulin Ruan, Ryo Yoshida, Toyotaro Suzumura, Lucas Lindsay, Alan McGaughey, Tengfei Luo, Kedar Hippalgaonkar, and Junichiro Shiomi*

   arxiv, 2025

   Bib HTML

   @article{Ohnishi_2025,
     author = {Ohnishi, Masato and Deng, Tianqi and Torres, Pol and Xu, Zhihao and Tadano, Terumasa and Zhang, Haoming and Nong, Wei and Hanai, Masatoshi and Tian, Zhiting and Hu, Ming and Ruan, Xiulin and Yoshida, Ryo and Suzumura, Toyotaro and Lindsay, Lucas and McGaughey, Alan and Luo, Tengfei and Hippalgaonkar, Kedar and Shiomi*, Junichiro},
     title = {Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations},
     journal = {arxiv},
     year = {2025},
     doi = {10.48550/arXiv.2504.21245},
     dimensions = {true},
   }

4. APL

   Role of entropy in silicon carbide polytype competition

   Xuanyu Jiang, Xuefeng Han, Xiaodong Pi*, Deren Yang, and Tianqi Deng*

   Applied Physics Letters, 2025

   Bib HTML

   @article{Jiang_2025b,
     author = {Jiang, Xuanyu and Han, Xuefeng and Pi*, Xiaodong and Yang, Deren and Deng*, Tianqi},
     title = {Role of entropy in silicon carbide polytype competition},
     journal = {Applied Physics Letters},
     year = {2025},
     publisher = {AIP},
     doi = {10.1063/5.0256206},
     dimensions = {true},
   }

5. npjCompMat

   P-type dopability in Half-Heusler thermoelectric semiconductors

   Lirong Hu, Shen Han, Tiejun Zhu, Tianqi Deng*, and Chenguang Fu*

   npj Computational Materials, 2025

   Bib HTML

   @article{Hu_2025,
     author = {Hu, Lirong and Han, Shen and Zhu, Tiejun and Deng*, Tianqi and Fu*, Chenguang},
     title = {P-type dopability in Half-Heusler thermoelectric semiconductors},
     journal = {npj Computational Materials},
     year = {2025},
     publisher = {Nature},
     doi = {10.1038/s41524-025-01595-5},
     dimensions = {true},
   }

6. APL

   Phonon folding and transport in SiC polytypes from first principles

   Haoming Zhang, Xuanyu Jiang, Hui Zhang, Xiaodong Pi*, Deren Yang, and Tianqi Deng*

   Applied Physics Letters, 2025

   Bib HTML

   @article{Zhang_2025a,
     author = {Zhang, Haoming and Jiang, Xuanyu and Zhang, Hui and Pi*, Xiaodong and Yang, Deren and Deng*, Tianqi},
     title = {Phonon folding and transport in SiC polytypes from first principles},
     journal = {Applied Physics Letters},
     year = {2025},
     publisher = {AIP},
     doi = {10.1063/5.0260036},
     dimensions = {true},
   }

7. NatChem

   Molecular contacts with an orthogonal π-skeleton induce amorphization to enhance perovskite solar cell performance

   Jingjing Zhou, Yixin Luo, Runda Li, Liuwen Tian, Ke Zhao, Jiahui Shen, Donger Jin, Zixuan Peng, Libing Yao, Li Zhang, Qingqing Liu, Shaochen Zhang, Lu Jin, Shenglong Chu, Sisi Wang, Yuan Tian, Jiazhe Xu, Xu Zhang, Pengju Shi, Xiaonan Wang, Wei Fan, Xuechun Sun, Jingyi Sun, Luo-Zhou Chen, Gang Wu, Wen Shi, Hong-Fei Wang, Tianqi Deng*, Rui Wang*, Deren Yang*, and Jingjing Xue*

   Nature Chemistry, 2025

   Bib HTML

   @article{Zhou_2025,
     author = {Zhou, Jingjing and Luo, Yixin and Li, Runda and Tian, Liuwen and Zhao, Ke and Shen, Jiahui and Jin, Donger and Peng, Zixuan and Yao, Libing and Zhang, Li and Liu, Qingqing and Zhang, Shaochen and Jin, Lu and Chu, Shenglong and Wang, Sisi and Tian, Yuan and Xu, Jiazhe and Zhang, Xu and Shi, Pengju and Wang, Xiaonan and Fan, Wei and Sun, Xuechun and Sun, Jingyi and Chen, Luo-Zhou and Wu, Gang and Shi, Wen and Wang, Hong-Fei and Deng*, Tianqi and Wang*, Rui and Yang*, Deren and Xue*, Jingjing},
     title = {Molecular contacts with an orthogonal π-skeleton induce amorphization to enhance perovskite solar cell performance},
     journal = {Nature Chemistry},
     year = {2025},
     publisher = {Nature},
     doi = {10.1038/s41557-025-01732-z},
     dimensions = {true},
   }

8. NatMater

   Iterative sublattice amorphization facilitates exceptional processability in inorganic semiconductors

   Yuechu Wang, Airan Li, Youran Hong, Tianqi Deng*, Pan Deng, Yi Huang, Kai Liu, Jiangwei Wang, Chenguang Fu*, and Tiejun Zhu*

   Nature Materials, 2025

   Bib HTML

   @article{Wang_2025,
     author = {Wang, Yuechu and Li, Airan and Hong, Youran and Deng*, Tianqi and Deng, Pan and Huang, Yi and Liu, Kai and Wang, Jiangwei and Fu*, Chenguang and Zhu*, Tiejun},
     title = {Iterative sublattice amorphization facilitates exceptional processability in inorganic semiconductors},
     journal = {Nature Materials},
     year = {2025},
     publisher = {Nature},
     doi = {10.1038/s41563-024-02112-7},
     dimensions = {true},
   }

9. JMCC

   Carrier Lifetime Killer in 4H-SiC: Carrier Capture Path by Carbon Vacancies

   Xuanyu Jiang, Yuanchao Huang, Rong Wang, Xiaodong Pi*, Deren Yang, and Tianqi Deng*

   Journal of Materials Chemistry C, 2025

   Bib HTML

   @article{Jiang_2025a,
     author = {Jiang, Xuanyu and Huang, Yuanchao and Wang, Rong and Pi*, Xiaodong and Yang, Deren and Deng*, Tianqi},
     title = {Carrier Lifetime Killer in 4H-SiC: Carrier Capture Path by Carbon Vacancies},
     journal = {Journal of Materials Chemistry C},
     year = {2025},
     publisher = {RSC},
     doi = {10.1039/D4TC04558K},
     dimensions = {true},
   }

10. CGD

    Highly Coherent Grain Boundaries Induced by Local Pseudomirror Symmetry in β-Ga2O3

    Yuchao Yan, Yingying Liu, Ziyi Wang, Da Liu, Xu Gao, Yan Wang, Cheng Li, KeKe Ma, Ning Xia, Zhu Jin*, Tianqi Deng*, Hui Zhang*, and Deren Yang

    Crystal Growth & Design, 2025

    Bib HTML

    @article{Yan_2025,
      author = {Yan, Yuchao and Liu, Yingying and Wang, Ziyi and Liu, Da and Gao, Xu and Wang, Yan and Li, Cheng and Ma, KeKe and Xia, Ning and Jin*, Zhu and Deng*, Tianqi and Zhang*, Hui and Yang, Deren},
      title = {Highly Coherent Grain Boundaries Induced by Local Pseudomirror Symmetry in β-Ga2O3},
      journal = {Crystal Growth & Design},
      year = {2025},
      publisher = {ACS},
      doi = {10.1021/acs.cgd.4c01504},
      dimensions = {true},
    }

2024

1. APL

   Oxygen-close-packed (310)-plane substrates of β-Ga2O3 grown by the casting method

   Yuchao Yan, Xu Gao, Da Liu, Huifan Xiong, Yingying Liu, Keke Ma, Dan Wu, Jiabin Wang, Yan Wang, Ning Xia, Tianqi Deng*, Zhu Jin*, Hui Zhang*, and Deren Yang

   Applied Physics Letters, 2024

   Bib HTML

   @article{Yan_2024c,
     author = {Yan, Yuchao and Gao, Xu and Liu, Da and Xiong, Huifan and Liu, Yingying and Ma, Keke and Wu, Dan and Wang, Jiabin and Wang, Yan and Xia, Ning and Deng*, Tianqi and Jin*, Zhu and Zhang*, Hui and Yang, Deren},
     title = {Oxygen-close-packed (310)-plane substrates of β-Ga2O3 grown by the casting method},
     journal = {Applied Physics Letters},
     year = {2024},
     volume = {125},
     number = {10},
     pages = {102101},
     publisher = {AIP},
     doi = {10.1063/5.0222214},
     dimensions = {true},
   }

2. NatPhoton

   High-entropy hybrid perovskites with disordered organic moieties for perovskite solar cells

   Yuan Tian, Xu Zhang, Ke Zhao, Xiaohe Miao, Tianqi Deng, Wei Fan, Donger Jin, Xuanyu Jiang, Shulin Zhong, Xiaonan Wang, Sisi Wang, Pengju Shi, Liuwen Tian, Libing Yao, Shaokuan Gong, Xuemeng Yu, Xingyu Gao, Zhong Chen, Xihan Chen, Yunhao Lu, Vinayak Shrote, Yang Yang, Deren Yang, Rui Wang*, and Jingjing Xue*

   Nature Photonics, Jul 2024

   Bib HTML

   @article{Tian_2024,
     title = {High-entropy hybrid perovskites with disordered organic moieties for perovskite solar cells},
     doi = {10.1038/s41566-024-01468-1},
     journal = {Nature Photonics},
     author = {Tian, Yuan and Zhang, Xu and Zhao, Ke and Miao, Xiaohe and Deng, Tianqi and Fan, Wei and Jin, Donger and Jiang, Xuanyu and Zhong, Shulin and Wang, Xiaonan and Wang, Sisi and Shi, Pengju and Tian, Liuwen and Yao, Libing and Gong, Shaokuan and Yu, Xuemeng and Gao, Xingyu and Chen, Zhong and Chen, Xihan and Lu, Yunhao and Shrote, Vinayak and Yang, Yang and Yang, Deren and Wang*, Rui and Xue*, Jingjing},
     month = jul,
     year = {2024},
     dimensions = {true},
   }

3. AdvSci

   S-Block Metal Mg-Mediated Co─N─C as Efficient Oxygen Electrocatalyst for Durable and Temperature-Adapted Zn–Air Batteries

   Henan Wang, Xinxin Niu, Wenxian Liu*, Ruilian Yin, Jiale Dai, Wei Guo, Chao Kong, Lu Ma, Xia Ding, Fangfang Wu, Wenhui Shi, Tianqi Deng, and Xiehong Cao*

   Advanced Science, Jul 2024

   Bib HTML

   @article{Wang_2024,
     title = {S-Block Metal Mg-Mediated Co─N─C as Efficient Oxygen Electrocatalyst for Durable and Temperature-Adapted Zn–Air Batteries},
     doi = {10.1002/advs.202403865},
     journal = {Advanced Science},
     author = {Wang, Henan and Niu, Xinxin and Liu*, Wenxian and Yin, Ruilian and Dai, Jiale and Guo, Wei and Kong, Chao and Ma, Lu and Ding, Xia and Wu, Fangfang and Shi, Wenhui and Deng, Tianqi and Cao*, Xiehong},
     month = jul,
     year = {2024},
     dimensions = {true},
   }

4. PRApplied

   Enhancing the mechanical strength of β-Ga2O3 with Al alloying

   Yuchao Yan, Cheng Li, Ning Xia, Tianqi Deng*, Hui Zhang*, and Deren Yang

   Physical Review Applied, Jul 2024

   Bib HTML

   @article{Yan_2024b,
     author = {Yan, Yuchao and Li, Cheng and Xia, Ning and Deng*, Tianqi and Zhang*, Hui and Yang, Deren},
     title = {Enhancing the mechanical strength of β-Ga2O3 with Al alloying},
     journal = {Physical Review Applied},
     year = {2024},
     publisher = {American Physical Society ({APS})},
     doi = {10.1103/PhysRevApplied.21.064036},
     volume = {21},
     number = {6},
     page = {064036},
     dimensions = {true},
   }

5. JAP

   Identifying the charge states of carbon vacancies in 4H-SiC by ab initio metadynamics

   Yuanchao Huang, Xuanyu Jiang, Tianqi Deng*, Deren Yang, and Xiaodong Pi*

   Journal of Applied Physics, Jul 2024

   Bib HTML

   @article{Huang_2024,
     author = {Huang, Yuanchao and Jiang, Xuanyu and Deng*, Tianqi and Yang, Deren and Pi*, Xiaodong},
     title = {Identifying the charge states of carbon vacancies in 4H-SiC by ab initio metadynamics},
     journal = {Journal of Applied Physics},
     year = {2024},
     volume = {135},
     number = {13},
     pages = {135701},
     publisher = {AIP},
     doi = {10.1063/5.0195321},
     dimensions = {true},
   }

6. APL

   Anisotropic thermal expansion tensor of β-Ga2O3 and its critical role in casting grown crystal cracking

   Yuchao Yan, Dan Wu, Ning Xia, Tianqi Deng*, Hui Zhang*, and Deren Yang

   Applied Physics Letters, Jul 2024

   Bib HTML

   @article{Yan_2024a,
     author = {Yan, Yuchao and Wu, Dan and Xia, Ning and Deng*, Tianqi and Zhang*, Hui and Yang, Deren},
     title = {Anisotropic thermal expansion tensor of β-Ga2O3 and its critical role in casting grown crystal cracking},
     journal = {Applied Physics Letters},
     year = {2024},
     volume = {124},
     number = {12},
     pages = {122102},
     publisher = {AIP},
     doi = {10.1063/5.0195733},
     dimensions = {true},
   }

7. DD

   Machine learning based feature engineering for thermoelectric materials by design

   U. S. Vaitesswar, Daniil Bash, Tan Huang, Jose Recatala-Gomez, Tianqi Deng, Shuo-Wang Yang, Xiaonan Wang*, and Kedar Hippalgaonkar*

   Digital Discovery, Jul 2024

   Bib HTML

   @article{Vaitesswar_2024,
     author = {Vaitesswar, U. S. and Bash, Daniil and Huang, Tan and Recatala-Gomez, Jose and Deng, Tianqi and Yang, Shuo-Wang and Wang*, Xiaonan and Hippalgaonkar*, Kedar},
     title = {Machine learning based feature engineering for thermoelectric materials by design},
     journal = {Digital Discovery},
     year = {2024},
     volume = {3},
     number = {1},
     pages = {210-220},
     publisher = {RSC},
     doi = {10.1039/D3DD00131H},
     dimensions = {true}
   }

2023

1. JMCA

   Atomistic design of two-dimensional covalent organic frameworks with high thermoelectric performance

   Tingxia Zhou, Xiaomei Wu, Tianqi Deng, Haoyuan Li, Zhibin Gao, and Wen Shi*

   Journal of Materials Chemistry A, Jul 2023

   Bib HTML

   @article{Zhou_2023,
     doi = {10.1039/d3ta02146g},
     year = {2023},
     publisher = {Royal Society of Chemistry ({RSC})},
     volume = {11},
     number = {29},
     pages = {15821--15832},
     author = {Zhou, Tingxia and Wu, Xiaomei and Deng, Tianqi and Li, Haoyuan and Gao, Zhibin and Shi*, Wen},
     title = {Atomistic design of two-dimensional covalent organic frameworks with high thermoelectric performance},
     journal = {Journal of Materials Chemistry A},
     dimensions = {true}
   }

2. JACS

   Kanatzidisite: A Natural Compound with Distinctive van der Waals Heterolayered Architecture

   Luca Bindi, Xiuquan Zhou, Tianqi Deng, Zhi Li, and Christopher Wolverton*

   Journal of the American Chemical Society, Aug 2023

   Bib HTML

   @article{Bindi_2023,
     doi = {10.1021/jacs.3c06433},
     year = {2023},
     month = aug,
     publisher = {American Chemical Society ({ACS})},
     volume = {145},
     number = {33},
     pages = {18227--18232},
     author = {Bindi, Luca and Zhou, Xiuquan and Deng, Tianqi and Li, Zhi and Wolverton*, Christopher},
     title = {Kanatzidisite: A Natural Compound with Distinctive van der Waals Heterolayered Architecture},
     journal = {Journal of the American Chemical Society},
     dimensions = {true}
   }

3. PRB

   Phonon-limited carrier mobilities and Hall factors in 4H-SiC from first principles

   Tianqi Deng*, Deren Yang, and Xiaodong Pi*

   Physical Review B, Jun 2023

   Bib HTML

   @article{Deng_2023,
     doi = {10.1103/physrevb.107.235203},
     year = {2023},
     month = jun,
     publisher = {American Physical Society ({APS})},
     volume = {107},
     number = {23},
     page = {235203},
     author = {Deng*, Tianqi and Yang, Deren and Pi*, Xiaodong},
     title = {Phonon-limited carrier mobilities and Hall factors in 4H-{SiC} from first principles},
     journal = {Physical Review B},
     dimensions = {true},
   }

4. Adv.Sci.

   Atomistic Insights into the Origin of High-Performance Thermoelectric Response in Hybrid Perovskites

   Wen Shi*, Mingjia Yao, Xiaomei Wu, Tingxia Zhou, Xue Yong, Tianqi Deng, Huili Ma, and Jinyang Xi*

   Advanced Science, May 2023

   Bib HTML

   @article{Shi_2023,
     doi = {10.1002/advs.202300666},
     year = {2023},
     month = may,
     publisher = {Wiley},
     author = {Shi*, Wen and Yao, Mingjia and Wu, Xiaomei and Zhou, Tingxia and Yong, Xue and Deng, Tianqi and Ma, Huili and Xi*, Jinyang},
     title = {Atomistic Insights into the Origin of High-Performance Thermoelectric Response in Hybrid Perovskites},
     journal = {Advanced Science},
     dimensions = {true},
   }

5. JACS

   Three-Component Donor–\pi–Acceptor Covalent–Organic Frameworks for Boosting Photocatalytic Hydrogen Evolution

   Ziping Li†, Tianqi Deng†, Si Ma, Zhenwei Zhang, Gang Wu*, Jiaao Wang, Qizhen Li, Hong Xia*, Shuo-Wang Yang, and Xiaoming Liu*

   Journal of the American Chemical Society, Mar 2023

   Bib HTML

   @article{Li_2023,
     doi = {10.1021/jacs.2c11893},
     year = {2023},
     month = mar,
     publisher = {American Chemical Society ({ACS})},
     author = {Li†, Ziping and Deng†, Tianqi and Ma, Si and Zhang, Zhenwei and Wu*, Gang and Wang, Jiaao and Li, Qizhen and Xia*, Hong and Yang, Shuo-Wang and Liu*, Xiaoming},
     title = {Three-Component Donor{\textendash}$\pi${\textendash}Acceptor Covalent{\textendash}Organic Frameworks for Boosting Photocatalytic Hydrogen Evolution},
     journal = {Journal of the American Chemical Society},
     dimensions = {true},
   }

2022

1. NewJPhys

   Effect of hexagonality on the pressure-dependent lattice dynamics of 4H-SiC

   Junran Zhang, Tao Liang, Yunhao Lu, Binjie Xu, Tianqi Deng, Yiqiang Zhang, Zhidan Zeng*, Xiaodong Pi*, Deren Yang, and Rong Wang*

   New Journal of Physics, Nov 2022

   Bib HTML

   @article{Zhang_2022,
     doi = {10.1088/1367-2630/ac9c79},
     year = {2022},
     month = nov,
     publisher = {IOP},
     author = {Zhang, Junran and Liang, Tao and Lu, Yunhao and Xu, Binjie and Deng, Tianqi and Zhang, Yiqiang and Zeng*, Zhidan and Pi*, Xiaodong and Yang, Deren and Wang*, Rong},
     title = {Effect of hexagonality on the pressure-dependent lattice dynamics of 4H-SiC},
     volume = {24},
     number = {11},
     pages = {113015},
     journal = {New Journal of Physics},
     dimensions = {true},
   }

2. Angew

   Photocatalytic Hydrogen Production on a sp2-Carbon-Linked Covalent Organic Framework

   Si Ma†, Tianqi Deng†, Ziping Li, Zhenwei Zhang, Ji Jia, Gang Wu*, Hong Xia*, Shuo-Wang Yang, and Xiaoming Liu*

   Angewandte Chemie International Edition, Aug 2022

   Bib HTML

   @article{Ma_2022,
     doi = {10.1002/anie.202208919},
     year = {2022},
     month = aug,
     publisher = {Wiley},
     author = {Ma†, Si and Deng†, Tianqi and Li, Ziping and Zhang, Zhenwei and Jia, Ji and Wu*, Gang and Xia*, Hong and Yang, Shuo-Wang and Liu*, Xiaoming},
     title = {Photocatalytic Hydrogen Production on a sp2-Carbon-Linked Covalent Organic Framework},
     journal = {Angewandte Chemie International Edition},
     dimensions = {true},
   }

3. JPCA

   Neutral Antiaromatic Bis(1,2-dithiolene)-Chelated Nickel Complexes Bearing Multiradical Characters

   Zicong Marvin Wong, Xue Yong, Tianqi Deng, Wen Shi, Gang Wu*, Ning Li, He-Kuan Luo, and Shuo-Wang Yang*

   The Journal of Physical Chemistry A, Aug 2022

   Bib HTML

   @article{Wong_2022,
     doi = {10.1021/acs.jpca.2c04134},
     year = {2022},
     month = aug,
     publisher = {American Chemical Society ({ACS})},
     author = {Wong, Zicong Marvin and Yong, Xue and Deng, Tianqi and Shi, Wen and Wu*, Gang and Li, Ning and Luo, He-Kuan and Yang*, Shuo-Wang},
     title = {Neutral Antiaromatic Bis(1,2-dithiolene)-Chelated Nickel Complexes Bearing Multiradical Characters},
     journal = {The Journal of Physical Chemistry A},
     dimensions = {true},
   }

2021

1. Mater.Horiz.

   Electronic transport descriptors for the rapid screening of thermoelectric materials

   Tianqi Deng†, Jose Recatala-Gomez†, Masato Ohnishi†, D. V. Maheswar Repaka†, Pawan Kumar, Ady Suwardi, Anas Abutaha, Iris Nandhakumar, Kanishka Biswas, Michael B. Sullivan, Gang Wu, Junichiro Shiomi*, Shuo-Wang Yang*, and Kedar Hippalgaonkar*

   Materials Horizons, Aug 2021

   Bib HTML

   @article{Deng_2021c,
     doi = {10.1039/d1mh00751c},
     year = {2021},
     publisher = {Royal Society of Chemistry ({RSC})},
     volume = {8},
     number = {9},
     pages = {2463--2474},
     author = {Deng†, Tianqi and Recatala-Gomez†, Jose and Ohnishi†, Masato and Repaka†, D. V. Maheswar and Kumar, Pawan and Suwardi, Ady and Abutaha, Anas and Nandhakumar, Iris and Biswas, Kanishka and Sullivan, Michael B. and Wu, Gang and Shiomi*, Junichiro and Yang*, Shuo-Wang and Hippalgaonkar*, Kedar},
     title = {Electronic transport descriptors for the rapid screening of thermoelectric materials},
     journal = {Materials Horizons},
     dimensions = {true},
   }

2. AM

   Gate-Defined Quantum Confinement in CVD 2D WS2

   Chit Siong Lau, Jing Yee Chee, Liemao Cao, Zi-En Ooi, Shi Wun Tong, Michel Bosman, Fabio Bussolotti, Tianqi Deng, Gang Wu, Shuo-Wang Yang, Tong Wang, Siew Lang Teo, Calvin Pei Yu Wong, Jian Wei Chai, Li Chen, Zhong Ming Zhang, Kah-Wee Ang, Yee Sin Ang, and Kuan Eng Johnson Goh*

   Advanced Materials, Aug 2021

   Bib HTML

   @article{Lau_2021,
     doi = {10.1002/adma.202103907},
     year = {2021},
     month = aug,
     publisher = {Wiley},
     pages = {2103907},
     author = {Lau, Chit Siong and Chee, Jing Yee and Cao, Liemao and Ooi, Zi-En and Tong, Shi Wun and Bosman, Michel and Bussolotti, Fabio and Deng, Tianqi and Wu, Gang and Yang, Shuo-Wang and Wang, Tong and Teo, Siew Lang and Wong, Calvin Pei Yu and Chai, Jian Wei and Chen, Li and Zhang, Zhong Ming and Ang, Kah-Wee and Ang, Yee Sin and Goh*, Kuan Eng Johnson},
     title = {Gate-Defined Quantum Confinement in {CVD} 2D {WS}2},
     journal = {Advanced Materials},
     dimensions = {true},
   }

3. JPCLett.

   Designing Intrinsic Topological Insulators in Two-Dimensional Metal–Organic Frameworks

   Tianqi Deng, Wen Shi, Zicong Marvin Wong, Gang Wu*, Xiaoping Yang, Jin-Cheng Zheng, Hui Pan, and Shuo-Wang Yang*

   The Journal of Physical Chemistry Letters, Jul 2021

   Bib HTML

   @article{Deng_2021b,
     doi = {10.1021/acs.jpclett.1c01731},
     year = {2021},
     month = jul,
     publisher = {American Chemical Society ({ACS})},
     pages = {6934--6940},
     author = {Deng, Tianqi and Shi, Wen and Wong, Zicong Marvin and Wu*, Gang and Yang, Xiaoping and Zheng, Jin-Cheng and Pan, Hui and Yang*, Shuo-Wang},
     title = {Designing Intrinsic Topological Insulators in Two-Dimensional Metal{\textendash}Organic Frameworks},
     journal = {The Journal of Physical Chemistry Letters},
     dimensions = {true},
   }

4. Angew

   Boosting Electrocatalytic Activity of 3d-Block Metal (Hydro)oxides by Ligand-Induced Conversion

   Wenxian Liu, Dong Zheng, Tianqi Deng, Qiaoli Chen, Chongzhi Zhu, Chengjie Pei, Hai Li, Fangfang Wu, Wenhui Shi, Shuo-Wang Yang, Yihan Zhu*, and Xiehong Cao*

   Angewandte Chemie International Edition, Mar 2021

   Bib HTML

   @article{Liu_2021,
     doi = {10.1002/anie.202100371},
     year = {2021},
     month = mar,
     publisher = {Wiley},
     volume = {60},
     number = {19},
     pages = {10614--10619},
     author = {Liu, Wenxian and Zheng, Dong and Deng, Tianqi and Chen, Qiaoli and Zhu, Chongzhi and Pei, Chengjie and Li, Hai and Wu, Fangfang and Shi, Wenhui and Yang, Shuo-Wang and Zhu*, Yihan and Cao*, Xiehong},
     title = {Boosting Electrocatalytic Activity of 3d-Block Metal (Hydro)oxides by Ligand-Induced Conversion},
     journal = {Angewandte Chemie International Edition},
     dimensions = {true},
   }

5. npjCompMat

   A molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response

   Wen Shi, Tianqi Deng, Zicong Marvin Wong, Gang Wu*, and Shuo-Wang Yang*

   npj Computational Materials, Mar 2021

   Bib HTML

   @article{Shi_2021,
     doi = {10.1038/s41524-021-00580-y},
     year = {2021},
     author = {Shi, Wen and Deng, Tianqi and Wong, Zicong Marvin and Wu*, Gang and Yang*, Shuo-Wang},
     title = {A molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response},
     journal = {npj Computational Materials},
     dimensions = {true},
   }

6. PRB

   Ab initio dipolar electron-phonon interactions in two-dimensional materials

   Tianqi Deng, Gang Wu*, Wen Shi, Zicong Marvin Wong, Jian-Sheng Wang, and Shuo-Wang Yang*

   Physical Review B, Feb 2021

   Bib HTML

   @article{Deng_2021a,
     doi = {10.1103/physrevb.103.075410},
     year = {2021},
     month = feb,
     publisher = {American Physical Society ({APS})},
     volume = {103},
     number = {7},
     page = {075410},
     author = {Deng, Tianqi and Wu*, Gang and Shi, Wen and Wong, Zicong Marvin and Wang, Jian-Sheng and Yang*, Shuo-Wang},
     title = {$Ab initio$ dipolar electron-phonon interactions in two-dimensional materials},
     journal = {Physical Review B},
     dimensions = {true},
   }

2020

1. npjCompMat

   EPIC STAR: a reliable and efficient approach for phonon- and impurity-limited charge transport calculations

   Tianqi Deng, Gang Wu*, Michael B. Sullivan, Zicong Marvin Wong, Kedar Hippalgaonkar, Jian-Sheng Wang, and Shuo-Wang Yang*

   npj Computational Materials, Feb 2020

   Bib HTML

   @article{Deng_2020b,
     doi = {10.1038/s41524-020-0316-7},
     year = {2020},
     author = {Deng, Tianqi and Wu*, Gang and Sullivan, Michael B. and Wong, Zicong Marvin and Hippalgaonkar, Kedar and Wang, Jian-Sheng and Yang*, Shuo-Wang},
     title = {EPIC STAR: a reliable and efficient approach for phonon- and impurity-limited charge transport calculations},
     journal = {npj Computational Materials},
     dimensions = {true},
   }

2. JMCA

   Beyond the Mahan–Sofo best thermoelectric strategy: high thermoelectric performance from directional \pi-conjugation in two-dimensional poly(tetrathienoanthracene)

   Tianqi Deng, Xue Yong, Wen Shi, Zicong Marvin Wong, Gang Wu, Hui Pan, Jian-Sheng Wang, and Shuo-Wang Yang*

   Journal of Materials Chemistry A, Feb 2020

   Bib HTML

   @article{Deng_2020a,
     doi = {10.1039/c9ta13886b},
     year = {2020},
     publisher = {Royal Society of Chemistry ({RSC})},
     author = {Deng, Tianqi and Yong, Xue and Shi, Wen and Wong, Zicong Marvin and Wu, Gang and Pan, Hui and Wang, Jian-Sheng and Yang*, Shuo-Wang},
     title = {Beyond the Mahan{\textendash}Sofo best thermoelectric strategy: high thermoelectric performance from directional $\pi$-conjugation in two-dimensional poly(tetrathienoanthracene)},
     journal = {Journal of Materials Chemistry A},
     dimensions = {true},
   }

3. Mater.Adv.

   High performance photocatalytic and thermoelectric two-dimensional asymmetrically ordered Janus-like MXene alloys

   Zicong Marvin Wong, Tianqi Deng, Wen Shi, Gang Wu, Teck Leong Tan*, and Shuo-Wang Yang*

   Materials Advances, Feb 2020

   Bib HTML

   @article{Wong_2020b,
     doi = {10.1039/d0ma00391c},
     year = {2020},
     publisher = {Royal Society of Chemistry ({RSC})},
     author = {Wong, Zicong Marvin and Deng, Tianqi and Shi, Wen and Wu, Gang and Tan*, Teck Leong and Yang*, Shuo-Wang},
     title = {High performance photocatalytic and thermoelectric two-dimensional asymmetrically ordered Janus-like {MXene} alloys},
     journal = {Materials Advances},
     dimensions = {true},
   }

4. JMCA

   Theoretical search for high-performance thermoelectric donor–acceptor copolymers: the role of super-exchange couplings

   Xue Yong, Gang Wu*, Wen Shi, Zicong Marvin Wong, Tianqi Deng, Qiang Zhu, Xiaoping Yang, Jian-Sheng Wang, Jianwei Xu, and Shuo-Wang Yang*

   Journal of Materials Chemistry A, Feb 2020

   Bib HTML

   @article{Yong_2020,
     doi = {10.1039/d0ta05765g},
     year = {2020},
     publisher = {Royal Society of Chemistry ({RSC})},
     author = {Yong, Xue and Wu*, Gang and Shi, Wen and Wong, Zicong Marvin and Deng, Tianqi and Zhu, Qiang and Yang, Xiaoping and Wang, Jian-Sheng and Xu, Jianwei and Yang*, Shuo-Wang},
     title = {Theoretical search for high-performance thermoelectric donor{\textendash}acceptor copolymers: the role of super-exchange couplings},
     journal = {Journal of Materials Chemistry A},
     dimensions = {true},
   }

5. AFM

   Unravelling the Molecular Origin of Organic Semiconductors with High-Performance Thermoelectric Response

   Wen Shi, Zicong Marvin Wong, Tianqi Deng, Gang Wu*, and Shuo-Wang Yang*

   Advanced Functional Materials, Dec 2020

   Bib HTML

   @article{Shi_2020c,
     doi = {10.1002/adfm.202007438},
     year = {2020},
     month = dec,
     publisher = {Wiley},
     pages = {2007438},
     author = {Shi, Wen and Wong, Zicong Marvin and Deng, Tianqi and Wu*, Gang and Yang*, Shuo-Wang},
     title = {Unravelling the Molecular Origin of Organic Semiconductors with High-Performance Thermoelectric Response},
     journal = {Advanced Functional Materials},
     dimensions = {true},
   }

6. ACS AEnM

   Strain Effects on the n-Type Thermoelectric Performance of the Small-Molecule Organic Semiconductor 2-5-Difluoro-7,7,8,8-Tetracyanoquinodimethane

   Zicong Marvin Wong, Tianqi Deng, Wen Shi, Gang Wu*, and Shuo-Wang Yang*

   ACS Applied Energy Materials, Oct 2020

   Bib HTML

   @article{Wong_2020a,
     doi = {10.1021/acsaem.0c01875},
     year = {2020},
     month = oct,
     publisher = {American Chemical Society ({ACS})},
     volume = {3},
     number = {10},
     pages = {10174--10182},
     author = {Wong, Zicong Marvin and Deng, Tianqi and Shi, Wen and Wu*, Gang and Yang*, Shuo-Wang},
     title = {Strain Effects on the n-Type Thermoelectric Performance of the Small-Molecule Organic Semiconductor 2-5-Difluoro-7,7,8,8-Tetracyanoquinodimethane},
     journal = {{ACS} Applied Energy Materials},
     dimensions = {true},
   }

7. AM

   Enabling Superior Sodium Capture for Efficient Water Desalination by a Tubular Polyaniline Decorated with Prussian Blue Nanocrystals

   Wenhui Shi†, Xiaoyue Liu†, Tianqi Deng†, Shaozhuan Huang, Meng Ding, Xiaohe Miao, Chongzhi Zhu, Yihan Zhu, Wenxian Liu, Fangfang Wu, Congjie Gao, Shuo-Wang Yang, Hui Ying Yang, Jiangnan Shen*, and Xiehong Cao*

   Advanced Materials, Jul 2020

   Bib HTML

   @article{Shi_2020b,
     doi = {10.1002/adma.201907404},
     year = {2020},
     month = jul,
     publisher = {Wiley},
     volume = {32},
     number = {33},
     author = {Shi†, Wenhui and Liu†, Xiaoyue and Deng†, Tianqi and Huang, Shaozhuan and Ding, Meng and Miao, Xiaohe and Zhu, Chongzhi and Zhu, Yihan and Liu, Wenxian and Wu, Fangfang and Gao, Congjie and Yang, Shuo-Wang and Yang, Hui Ying and Shen*, Jiangnan and Cao*, Xiehong},
     title = {Enabling Superior Sodium Capture for Efficient Water Desalination by a Tubular Polyaniline Decorated with Prussian Blue Nanocrystals},
     journal = {Advanced Materials},
     dimensions = {true},
   }

8. Adv.Theo.Sim.

   The Role of Electrostatic Interaction between Free Charge Carriers and Counterions in Thermoelectric Power Factor of Conducting Polymers: From Crystalline to Polycrystalline Domains

   Wen Shi, Erol Yildirim, Gang Wu, Zicong Marvin Wong, Tianqi Deng, Jian-Sheng Wang, Jianwei Xu, and Shuo-Wang Yang*

   Advanced Theory and Simulations, Apr 2020

   Bib HTML

   @article{Shi_2020a,
     doi = {10.1002/adts.202000015},
     year = {2020},
     month = apr,
     publisher = {Wiley},
     volume = {3},
     number = {6},
     author = {Shi, Wen and Yildirim, Erol and Wu, Gang and Wong, Zicong Marvin and Deng, Tianqi and Wang, Jian-Sheng and Xu, Jianwei and Yang*, Shuo-Wang},
     title = {The Role of Electrostatic Interaction between Free Charge Carriers and Counterions in Thermoelectric Power Factor of Conducting Polymers: From Crystalline to Polycrystalline Domains},
     journal = {Advanced Theory and Simulations},
     dimensions = {true},
   }

2019

1. AM

   Unprecedented Enhancement of Thermoelectric Power Factor Induced by Pressure in Small-Molecule Organic Semiconductors

   Wen Shi, Tianqi Deng, Gang Wu, Kedar Hippalgaonkar*, Jian-Sheng Wang, and Shuo-Wang Yang*

   Advanced Materials, Jul 2019

   Bib HTML

   @article{Shi_2019,
     doi = {10.1002/adma.201901956},
     year = {2019},
     month = jul,
     publisher = {Wiley},
     volume = {31},
     number = {36},
     author = {Shi, Wen and Deng, Tianqi and Wu, Gang and Hippalgaonkar*, Kedar and Wang, Jian-Sheng and Yang*, Shuo-Wang},
     title = {Unprecedented Enhancement of Thermoelectric Power Factor Induced by Pressure in Small-Molecule Organic Semiconductors},
     journal = {Advanced Materials},
     dimensions = {true},
   }

2. AElM

   2D Single-Layer \pi-Conjugated Nickel Bis(dithiolene) Complex: A Good-Electron-Poor-Phonon Thermoelectric Material

   Tianqi Deng, Xue Yong, Wen Shi, Chee Kwan Gan, Wu Li, Kedar Hippalgaonkar, Jin-Cheng Zheng, Xiaobai Wang, Shuo-Wang Yang, Jian-Sheng Wang, and Gang Wu*

   Advanced Electronic Materials, Mar 2019

   Bib HTML

   @article{Deng_2019,
     doi = {10.1002/aelm.201800892},
     year = {2019},
     month = mar,
     publisher = {Wiley},
     volume = {5},
     number = {4},
     pages = {1800892},
     author = {Deng, Tianqi and Yong, Xue and Shi, Wen and Gan, Chee Kwan and Li, Wu and Hippalgaonkar, Kedar and Zheng, Jin-Cheng and Wang, Xiaobai and Yang, Shuo-Wang and Wang, Jian-Sheng and Wu*, Gang},
     title = {2D Single-Layer $\pi$-Conjugated Nickel Bis(dithiolene) Complex: A Good-Electron-Poor-Phonon Thermoelectric Material},
     journal = {Advanced Electronic Materials},
     dimensions = {true},
   }

2018

1. ACS AMI

   Orbital-Engineering-Based Screening of \pi-Conjugated d8 Transition-Metal Coordination Polymers for High-Performance n-Type Thermoelectric Applications

   Wen Shi, Gang Wu, Xue Yong, Tianqi Deng, Jian-Sheng Wang, Jin-Cheng Zheng, Jianwei Xu, Michael B. Sullivan, and Shuo-Wang Yang*

   ACS Applied Materials &amp\mathsemicolon Interfaces, Sep 2018

   Bib HTML

   @article{Shi_2018,
     doi = {10.1021/acsami.8b13877},
     year = {2018},
     month = sep,
     publisher = {American Chemical Society ({ACS})},
     volume = {10},
     number = {41},
     pages = {35306--35315},
     author = {Shi, Wen and Wu, Gang and Yong, Xue and Deng, Tianqi and Wang, Jian-Sheng and Zheng, Jin-Cheng and Xu, Jianwei and Sullivan, Michael B. and Yang*, Shuo-Wang},
     title = {Orbital-Engineering-Based Screening of $\pi$-Conjugated d8 Transition-Metal Coordination Polymers for High-Performance n-Type Thermoelectric Applications},
     journal = {{ACS} Applied Materials {\&}amp$\mathsemicolon$ Interfaces},
     dimensions = {true},
   }

2015

1. Orbital-dependent Electron-Hole Interaction in Graphene and Associated Multi-Layer Structures

   Tianqi Deng, and Haibin Su*

   Scientific Reports, Nov 2015

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2014

1. Ab initio simulation of electronic and mechanical properties of aluminium for fatigue early feature investigation

   Shuai Zhang, Cher Ming Tan, Shuguang Cheng, Tianqi Deng, Feifei He, and Haibin Su

   International Journal of Nanotechnology, Nov 2014

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2013

1. Investigation of work function and surface energy of aluminum: An ab-initio study

   Shuguang Cheng, Cher Ming Tan, Tianqi Deng, Feifei He, Shuai Zhang, and Haibin Su

   In 2013 IEEE 5th International Nanoelectronics Conference (INEC), Jan 2013

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