Qian Jin received her B. S. degree in chemistry from Anhui University in 2022. Her research is to  screen efficient MR-TADF OLED emitters through machine learning.

Tianhao received his B. S. degree in Chemical Biology from Sun Yat-sen University in 2019. He is developing machine learning-assisted multi-scale simulations and high-throughput screening methods to improve the design and processing strategies of organic optoelectronic materials .

Xia received her M. S. in Physics from Huazhong University of Science and Technology in 2019. Her research is modeling electron-phonon couplings and thermoelectric transport in 2D materials.

Chunlin received his B. S. in Materials Physics from Southwest University in 2021. His reaearch is understanding the n-doping mechanism of conjugated polymers and their thermoelectric properties.

Haowei Chen B. S. 2022

Master Student Max Planck Institute

Haowei is the final-year undergraduate in the Chemistry Department at Tsinghua University. He is modeling charge trasnport and photocatalytic properties of Cu2O nanoparticles.

Qin Yu Ph.D. 2022

Research Institute of Petrolium Processing

Qin studied magnetic properties of two-dimensional metal organic frameworks and modulations by electrostatic doping.

Hongde Yu Ph.D. 2021

Humboldt Fellowship Postdoc TU Tresden Germany

Hongde studied charge transport, photoelectrochemical conversion, and magnetization of a class of layer-stacked conjugated covalent organic frameworks (COFs) of Lieb lattice. He proposed the doping induced magnetization machanism and strategies of molecular design to enable metal-free magnism in COFs. He also addressed the excitonic effect of COFs based on the GW-BSE method and proposed to reduce the overpotential via hydrogen bond established in the hydrogen evolution reaction.

Yajing Sun Ph.D. 2019 co-supervised with Prof. Zhigang Shuai

Lecturer Tianjin University

Yajing studied phonon and thermal transport properties of 2D materials, inlcuding AsP, arsenene, SnSe using first-principles molecular dynamics simulations and Boltzmann transport equations. She addressed the role of phonon-electron interactions in suppressing the thermal conduction of 2D thermoelectric materials.

Tianqi Zhao Ph.D. 2018 co-supervised with Prof. Zhigang Shuai

Postdoc University College London

Tianqi studied electron-phonon couplings and their roles in charge and thermoelectric transport in 2D materials including stanene and GeAs2 based on the density functional perturbation theory and Wannier interpolation method. He modified the EPW software to efficiently compute the charge carrier scattering and mobility of semicondutors.

Dongxun Lyu 2018

Ph.D. Student University of Cambridge

Dongxun was a final-year undergraduate from Imperial College London, who did the summer research to develope machine learning models for transfer integrals between organic conjugated molecules.

Wen Shi Ph.D. 2017 co-supervised with Prof. Zhigang Shuai 

Associate Professor Sun Yat-Sen University

Wen investigated thermoelectric properties of organic small-molecule semiconductors Cn-BTBT and p-type polymers PEDOT:Tos. He incorporated the ionzied dopant scattering mechanism into the charge carrier scattering and transport of organic thermoelectric materials. He also proposed to regulate the lattice thermal conductivity of conjugated polymers by controlling the degree of polymerization and the crystallinity.

Jianfeng Chen MS 2016

Jianfeng worked on strain induced polymorphism and band structure modulation in low-temperature C8-BTBT single crystal based on molecular dynamics simulation and first-principles calculations.

Xiaoyan Zheng Ph.D. 2014 co-supervised with Prof. Zhigang Shuai

Research Associate Professor Beijing Institute of Technology

Xiaoyan studied the photo-responsive supramolecular assembly between an azobenzene-containing surfactant and α-cyclodextrin using molecular dynamics simulations. She developed coarse-grained force field to investigate the assembly pathways and kinetics.