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.

selected publications

  1. NatCommun
    Upwind electromigration of sub-10-nm metallic nano-interconnects
    Youran Hong, Tianqi Deng, Xiyao Li, and 5 more authors
    Nature Communications, 2026
  2. CPB
    Dislocation-limited Thermal Transport in Silicon Carbide Dislocations from Machine-learning Molecular Dynamics
    Mo Cheng, Xuanyu Jiang, Xiaodong Pi*, and 2 more authors
    Chinese Physics B, 2026
  3. ActaPhys.Sin.
    Advances and Prospects in Thermal Transport Theory for Complex Semiconductors
    Jin Yang, Ruolin Zhao, Wee-Liat Ong, and 3 more authors
    Acta Physica Sinica, 2026
  4. PRB
    Large violation of the Wiedemann-Franz law driven by electron-hole compensation in the topological semimetal CoSi
    Luyao Zhong, Xin Jin, Mingquan He, and 4 more authors
    Physical Review B, 2026
  5. APL
    Revealing phonon signature of dislocations in silicon carbide using machine-learning interatomic potential
    Mo Cheng, Xuanyu Jiang, Haoming Zhang, and 3 more authors
    Applied Physics Letters, 2025
  6. AElM
    Temperature and Doping Dependence of Carbon Interstitial Diffusion in 4H‐SiC from First Principles
    Pan Deng, Xuanyu Jiang, Xiaodong Pi*, and 2 more authors
    Advanced Electronic Materials, 2025
  7. Adv.Theo.Sim.
    Carbon Interstitial Diffusion in 3C‐SiC: Role of Charge‐State Transitions and Entropy
    Pan Deng, Xuanyu Jiang, Xiaodong Pi*, and 2 more authors
    Advanced Theory and Simulations, 2025
  8. JMI
    Neuroevolution potential for thermal transport in silicon carbide
    Haoming Zhang, Mo Cheng, Xuanyu Jiang, and 4 more authors
    Journal of Materials Informatics, 2025
  9. arxiv
    Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
    Masato Ohnishi, Tianqi Deng, Pol Torres, and 15 more authors
    arxiv, 2025
  10. APL
    Role of entropy in silicon carbide polytype competition
    Xuanyu Jiang, Xuefeng Han, Xiaodong Pi*, and 2 more authors
    Applied Physics Letters, 2025
  11. npjCompMat
    P-type dopability in Half-Heusler thermoelectric semiconductors
    Lirong Hu, Shen Han, Tiejun Zhu, and 2 more authors
    npj Computational Materials, 2025
  12. APL
    Phonon folding and transport in SiC polytypes from first principles
    Haoming Zhang, Xuanyu Jiang, Hui Zhang, and 3 more authors
    Applied Physics Letters, 2025
  13. NatChem
    Molecular contacts with an orthogonal π-skeleton induce amorphization to enhance perovskite solar cell performance
    Jingjing Zhou, Yixin Luo, Runda Li, and 28 more authors
    Nature Chemistry, 2025
  14. NatMater
    Iterative sublattice amorphization facilitates exceptional processability in inorganic semiconductors
    Yuechu Wang, Airan Li, Youran Hong, and 7 more authors
    Nature Materials, 2025
  15. JMCC
    Carrier Lifetime Killer in 4H-SiC: Carrier Capture Path by Carbon Vacancies
    Xuanyu Jiang, Yuanchao Huang, Rong Wang, and 3 more authors
    Journal of Materials Chemistry C, 2025
  16. CGD
    Highly Coherent Grain Boundaries Induced by Local Pseudomirror Symmetry in β-Ga2O3
    Yuchao Yan, Yingying Liu, Ziyi Wang, and 10 more authors
    Crystal Growth & Design, 2025
  17. APL
    Oxygen-close-packed (310)-plane substrates of β-Ga2O3 grown by the casting method
    Yuchao Yan, Xu Gao, Da Liu, and 11 more authors
    Applied Physics Letters, 2024
  18. NatPhoton
    High-entropy hybrid perovskites with disordered organic moieties for perovskite solar cells
    Yuan Tian, Xu Zhang, Ke Zhao, and 22 more authors
    Nature Photonics, Jul 2024
  19. PRApplied
    Enhancing the mechanical strength of β-Ga2O3 with Al alloying
    Yuchao Yan, Cheng Li, Ning Xia, and 3 more authors
    Physical Review Applied, 2024
  20. JAP
    Identifying the charge states of carbon vacancies in 4H-SiC by ab initio metadynamics
    Yuanchao Huang, Xuanyu Jiang, Tianqi Deng*, and 2 more authors
    Journal of Applied Physics, 2024
  21. APL
    Anisotropic thermal expansion tensor of β-Ga2O3 and its critical role in casting grown crystal cracking
    Yuchao Yan, Dan Wu, Ning Xia, and 3 more authors
    Applied Physics Letters, 2024
  22. JACS
    Kanatzidisite: A Natural Compound with Distinctive van der Waals Heterolayered Architecture
    Luca Bindi, Xiuquan Zhou, Tianqi Deng, and 2 more authors
    Journal of the American Chemical Society, Aug 2023
  23. 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
  24. JACS
    Three-Component Donor–\pi–Acceptor Covalent–Organic Frameworks for Boosting Photocatalytic Hydrogen Evolution
    Ziping Li, Tianqi Deng, Si Ma, and 7 more authors
    Journal of the American Chemical Society, Mar 2023
  25. Angew
    Photocatalytic Hydrogen Production on a sp2-Carbon-Linked Covalent Organic Framework
    Si Ma, Tianqi Deng, Ziping Li, and 6 more authors
    Angewandte Chemie International Edition, Aug 2022
  26. Mater.Horiz.
    Electronic transport descriptors for the rapid screening of thermoelectric materials
    Tianqi Deng, Jose Recatala-Gomez, Masato Ohnishi, and 11 more authors
    Materials Horizons, 2021
  27. JPCLett.
    Designing Intrinsic Topological Insulators in Two-Dimensional Metal–Organic Frameworks
    Tianqi Deng, Wen Shi, Zicong Marvin Wong, and 5 more authors
    The Journal of Physical Chemistry Letters, Jul 2021
  28. PRB
    Ab initio dipolar electron-phonon interactions in two-dimensional materials
    Tianqi Deng, Gang Wu*, Wen Shi, and 3 more authors
    Physical Review B, Feb 2021
  29. npjCompMat
    EPIC STAR: a reliable and efficient approach for phonon- and impurity-limited charge transport calculations
    Tianqi Deng, Gang Wu*, Michael B. Sullivan, and 4 more authors
    npj Computational Materials, 2020
  30. 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, and 5 more authors
    Journal of Materials Chemistry A, 2020
  31. AM
    Enabling Superior Sodium Capture for Efficient Water Desalination by a Tubular Polyaniline Decorated with Prussian Blue Nanocrystals
    Wenhui Shi, Xiaoyue Liu, Tianqi Deng, and 12 more authors
    Advanced Materials, Jul 2020
  32. AElM
    2D Single-Layer \pi-Conjugated Nickel Bis(dithiolene) Complex: A Good-Electron-Poor-Phonon Thermoelectric Material
    Tianqi Deng, Xue Yong, Wen Shi, and 8 more authors
    Advanced Electronic Materials, Mar 2019