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Menglin Huang, Zhengneng Zheng, Zhenxing Dai, Xinjing Guo, Shanshan Wang, Lilai Jiang, Jinchen Wei, Shiyou Chen*, DASP: Defect and Dopant ab-initio Simulation Package, Journal of Semiconductors, 2022, 4, 042101; doi: 10.1088/1674-4926/43/4/042101; arXiv:2201.02079.
Shanshan Wang, Menglin Huang, Yu-Ning Wu, Weibin Chu, Jin Zhao, Aron Walsh, Xin-Gao Gong, Su-Huai Wei, Shiyou Chen*, Effective Lifetime of Non-Equilibrium Carriers in Semiconductors from Non-Adiabatic Molecular Dynamics Simulations, 2022, arXiv:2202.08167.
Shreyash Hadke, Menglin Huang*, Chao Chen*, Ying Fan Tay, Shiyou Chen, Jiang Tang, and Lydia Wong*, Emerging Chalcogenide Thin Films for Solar Energy Harvesting Devices，Chemical Reviews, 2022, DOI: 10.1021/acs.chemrev.1c00301.
Shanshan Wang, Menglin Huang, Yu-Ning Wu*, and Shiyou Chen*, Formation of Bi−Bi Dimers in Heavily Bi-Doped Lead Halide Perovskites: Origin of Carrier Density Saturation, Physical Review Applied, 2022, 17, 024024.
Lan Liu, Chunsen Liu, Lilai Jiang, Jiayi Li, Yi Ding, Shuiyuan Wang, Yu-Gang Jiang, Ya-Bin Sun, Jianlu Wang, Shiyou Chen*, David Wei Zhang, Peng Zhou*, Ultrafast non-volatile flash memory based on van der Waals heterostructures, Nature Nanotechnology, 2022, 16, 874.
Zenghua Cai, Menglin Huang, Peng Zhou*, Shiyou Chen*, A Generalized Tunneling Current Formula for Metal/Insulator Heterojunctions under Large Bias and Finite Temperature, 2021, arXiv:2103.11400.
Lele Cai, Shanshan Wang, Menglin Huang, Yu-Ning Wu, Shiyou Chen, First-principles identification of deep energy levels of sulfur impurities in silicon and their carrier capture cross sections, Journal of Physics D-Applied Physics, 2021, 54, 335103.
Zenghua Cai, Yuning Wu*, Shiyou Chen*, Energy-dependent knock-on damage of organic–inorganic hybrid perovskites under electron beam irradiation: First-principles insights, Appl. Phys. Lett., 2021, 119, 123901.
Menglin Huang, Zenghua Cai, Shanshan Wang, Xin-Gao Gong, Su-Huai Wei, Shiyou Chen*, More Se Vacancies in Sb2Se3 under Se-Rich Conditions: An Abnormal Behavior Induced by Defect-Correlation in Compensated Compound Semiconductors, Small, 2021, 17, 2102429.
Jinchen Wei, Lilai Jiang, Menglin Huang, Yuning Wu*, Shiyou Chen*, Intrinsic Defect Limit to the Growth of Orthorhombic HfO2 and (Hf,Zr)O2 with Strong Ferroelectricity: First-Principles Insights, Advanced Functional Materials, 2021, 31, 2104913.
Menglin Huang, Shan-Shan Wang, Yu-Ning Wu*, Shiyou Chen*; Defect physics of ternary semiconductor ZnGeP2 with a high density of anion-cation antisites: A first-principles study, Physical Review Applied, 2021, 15, 024035.
Menglin Huang, He Li, Shiyou Chen*, Triple-Site Dopant-Defect Complexes in Mg-H-Codoped GaN: First-Principles Identification, physica status solidi a, 2021, 218, 2000723.
Hai Wei, Yali Yang, Shiyou Chen*, H. J. Xiang*, Lead-free hybrid perovskite N(CH3)4SnI3 with robust ferroelectricity induced by large and non-polar N(CH3)4(+) molecular cation, Nature Communications 2021, 12, 637.
Mingrui He, Xian Zhang, Jialiang Huang, Jianjun Li*, Chang Yan, Jihun Kim, Yi‐Sheng Chen, Limei Yang, Julie M. Cairney, Yu Zhang, Shiyou Chen*, Jinhyeok Kim*, Martin A. Green, Xiaojing Hao*, High Efficiency Cu2ZnSn(S,Se)4 Solar Cells with Shallow LiZn Acceptor Defects Enabled by Solution‐Based Li Post‐Deposition Treatment. Advanced Energy Materials, 2021, 11, 2003783.
Yachao Du, Shanshan Wang, Qingwen Tian*, Yuechao Zhao, Xiaohuan Chang, Haiqin Xiao, Yueqing Deng, Shiyou Chen*, Sixin Wu*, Shengzhong Liu*, Defect Engineering in Earth-Abundant Cu2ZnSn(S,Se)4 Photovoltaic Materials via Ga3+-Doping for over 12% Efficient Solar Cells, Advanced Functional Materials, 2021, 31, 2010325.
Ying Bai, Zeng-Hua Cai, Yu-Ning Wu*, Shiyou Chen*, Enhancing neutron radiation resistance of silicon-based semiconductor devices through isotope separation and enrichment, Radiation Effects and Defects in Solids, 2021, 1855178.
Jianjun Li*, Yanchan Huang, Jialiang Huang, Guangxing Liang, Yunxiang Zhang, Germain Rey, Fei Guo, Zhenghua Su, Hongbing Zhu, Lele Cai, Kaiwen Sun, Yun Sun, Fangyang Liu*, Shiyou Chen*, Xiaojing Hao*, Yaohua Mai*, Martin A. Green*, Defect Control for 12.5% Efficiency Cu2ZnSnSe4 Kesterite Thin-Film Solar Cells by Engineering of Local Chemical Environment, Advanced Materials 2020, 32, 2005268.
Dan Han, Tao Zhang, Shiyou Chen*, High-throughput first-principles screening of layered magnetic double perovskites Cs4MSb2X12 for spintronic applications, Journal of Physics-Condensed Matter, 2020, 32, 225705.
Tao Zhang, Zenghua Cai, Shiyou Chen*, Chemical Trends in the Thermodynamic Stability and Band Gaps of 980 Halide Double Perovskites: A High-Throughput First-Principles Study, ACS Applied Materials & Interfaces, 2020, 12, 20680.
He Li, Menglin Huang, Shiyou Chen*, First-principles exploration of defect-pairs in GaN, Journal of Semiconductors, 2020, 41, 032104.
Chen-Min Dai, Tao Zhang, Yu-Ning Wu*, Shiyou Chen*, Halide Double-Perovskite Light-Emitting Centers Embedded in Lattice-Matched and Coherent Crystalline Matrix, Advanced Functional Materials, 2020, 30, 2000653.
Zenghua Cai, Chen-Min Dai, Shiyou Chen*, Intrinsic Defect Limit to the Electrical Conductivity and a Two-Step p-Type Doping Strategy for Overcoming the Efficiency Bottleneck of Sb2S3-Based Solar Cells, Solar RRL, 2020, 4, 1900503.
Zenghua Cai, Shiyou Chen*, Extrinsic dopants in quasi-one-dimensional photovoltaic semiconductor Sb2S3: A first-principles study, Journal of Applied Physics, 2020, 127, 183101.
Jinchen Wei, Chao Wang, Tao Zhang, Chen-Min Dai, Shiyou Chen*, High-throughput screening and classification of layered di-metal chalcogenides, Nanoscale, 2019, 11, 13924.
Menglin Huang, Peng Xu, Dan Han, Jiang Tang, Shiyou Chen*, Complicated and Unconventional Defect Properties of the Quasi-One-Dimensional Photovoltaic Semiconductor Sb2Se3, ACS Applied Materials & Interfaces, 2019, 11, 15564.
Zenghua Cai, Shiyou Chen*, Lin-Wang Wang*, Dissociation Path Competition of Radiolysis-Ionization induced Molecule Damage under Electron Beam Illumination, Chemical Science, 2019, 10, 10706.
Dan Han, Wenmei Ming, Haixuan Xu, Shiyou Chen*, Deyan Sun, Mao-Hua Du*, Chemical Trend of Transition-Metal Doping in WSe2, Physical Review Applied, 2019, 12, 034038.
Chen-Min Dai, Peng Xu, Menglin Huang, Zeng-Hua Cai, Dan Han, Yuning Wu*, Shiyou Chen*, NaSbSe2 as a promising light-absorber semiconductor in solar cells: First-principles insights, APL Materials, 2019, 7, 081122.
Jiqiang Li, Zhen-Kun Yuan, Shiyou Chen*, Xin-Gao Gong*, Su-Huai Wei, Effective and Noneffective Recombination Center Defects in Cu2ZnSnS4: Significant Difference in Carrier Capture Cross Sections, Chemistry of Materials, 2019, 31, 826.
Xian Zhang, Zhen-Kun Yuan, Shiyou Chen*, Low Electron Carrier Concentration Near the p-n Junction Interface: A Fundamental Factor Limiting Short-Circuit Current of Cu(In,Ga)Se2 Solar Cells, Solar RRL, 2019, 3, 1900057.
Jixuan Wu, Dan Han, Wenjing Yang, Shiyou Chen, Xiangwei Jiang*, Jiezhi Chen *, Comprehensive investigations on charge diffusion physics in SiN-based 3D NAND flash memory through systematical Ab initio calculations, 2017 IEEE International Electron Devices Meeting (IEDM), 2017, 4.5.1-4.
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