邓天琪 Tianqi Deng

Interactions among Electrons, Phonons, and Defects

prof_pic.jpg

PI, ZJU-HIC

Zhejiang University

dengtq@zju.edu.cn

Our research focuses on the semiconductor materials and their transport behaviors, with an emphasis on their applications in power electronics and thermoelectrics.

Leveraging upon the state-of-the-art computational methods and our in-house softwares, we study the electron/phonon dynamics and physical/chemical properties governed by interactions among electrons, phonons, and defects.

We also develop tools and workflows for high-throughput transport calculations, including electron and phonon scattering processes and transport properties calculations.

Some of our codes can be found in my GitLab and GitHub repositories.

news

Sep 2, 2021 Tianqi Deng joins Hangzhou Innovation Center, Zhejiang University.

latest posts

selected publications

  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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