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Is p-type doping in TeO2 feasible?
Zewen Xiao, Chen Qiu, Su-Huai Wei +1
Wide-bandgap two-dimensional (2D) beta-TeO2 has been reported as a high-mobility p-type transparent semiconductor (Nat. Electron. 2021, 4, 277-283), attracting significant attentio…
Graph deep learning accelerated efficient crystal structure search and feature extraction
Chuannan Li, Hanpu Liang, Xie Zhang +2
Structural search and feature extraction are a central subject in modern materials design, the efficiency of which is currently limited, but can be potentially boosted by machine l…
Effective Lifetime of Non-Equilibrium Carriers in Semiconductors from Non-Adiabatic Molecular Dynamics Simulations
Shanshan Wang, Menglin Huang, Yu-Ning Wu +6
The lifetime of non-equilibrium electrons and holes in semiconductors is crucial for solar cell and optoelectronic applications. Non-adiabatic molecular dynamics (NAMD) simulations…
Temperature Effect on Charge-state Transition Levels of Defects in Semiconductors
Shuang Qiao, Yu-Ning Wu, Xiaolan Yan +3
Defects are crucial in determining the overall physical properties of semiconductors. Generally, the charge-state transition level (TEL), one of the key physical quantities that de…
s-d coupling enhanced phonon anharmonicity in copper-based compounds
Kaike Yang, Huai Yang, Yujia Sun +7
Materials with ultralow thermal conductivity are of great interest for efficient energy conversion and thermal barrier coating. Copper-based semiconductors such as copper chalcogen…
Materials design principles towards high hole mobility learning from an abnormally low hole mobility of silicon
Q. L. Yang, H. X. Deng, S. H. Wei +2
Si dominates the semiconductor industry material but possesses an abnormally low room temperature hole mobility (505 cm^2/Vs), which is four times lower than that of Diamond and Ge…
Exploring In(SeTe) alloys as photovoltaic materials
Wei Li, Xuefen Cai, Nicholas Valdes +4
InSe in the three-dimensional (3D) hexagonal crystal structure with space group (-InSe) has a direct band gap of 1.8 eV and high absorption coeffici…
A Unified Theory and Fundamental Rules of Strain-dependent Doping Behaviors in Semiconductors
Xiaolan Yan, Pei Li, Su-Huai Wei +1
Enhancing the dopability of semiconductors via strain engineering is critical to improving their functionalities, which is, however, largely hindered by the lack of fundamental rul…
A realistic dimension-independent approach for charged defect calculations in semiconductors
Jin Xiao, Kaike Yang, Dan Guo +5
First-principles calculations of charged defects have become a cornerstone of research in semiconductors and insulators by providing insights into their fundamental physical proper…
Bismuth-doped Ga2O3 as candidate for p-type transparent conducting material
Fernando P. Sabino, Xuefen Cai, Su-Huai Wei +1
Gallium oxide (Ga2O3) is a wide-band-gap semiconductor promising for UV sensors and high power transistor applications, with Baliga's figure of merit that far exceeds those of GaN…
Flat Bands in Twisted Bilayers of Two-Dimensional Polar Materials
Xing-Ju Zhao, Yang Yang, Dong-Bo Zhang +1
The existence of Bloch flat bands provides an facile pathway to realize strongly correlated phenomena in materials. Using density-functional theory and tight-binding approach, we s…
Enhancing CdTe Solar Cell Performance by Reducing the "Ideal" Bandgap of CdTe through CdTe1-xSex Alloying
Jingxiu Yang, Su-Huai Wei
CdTe is one of the leading materials for low cost, high efficiency thin-film solar cells, because it has a high absorption coefficient and a nearly ideal band gap of 1.48 eV for so…
Enabling visible-light absorption and p-type doping in In2O3 by adding Bi
Fernando P. Sabino, Su-Huai Wei, Anderson Janotti
In2O3 is a prototype wide-band-gap semiconductor that exhibits metallic conductivity when highly doped with Sn while retaining a high degree of transparency to visible light. It is…
Unified theory of the direct or indirect bandgap nature of conventional semiconductors
Lin-Ding Yuan, Hui-Xiong Deng, Shu-Shen Li +2
Although the direct or indirect nature of the bandgap transition is an essential parameter of semiconductors for optoelectronic applications, the understanding why some of the conv…
Photocorrosion-limited maximum efficiency of solar photoelectrochemical water splitting
Ling-Ju Guo, Jun-Wei Luo, Tao He +2
Photoelectrochemical (PEC) water splitting to generate hydrogen is one of the most studied methods for converting solar energy into clean fuel because of its simplicity and potenti…
Prediction of Ideal Topological Semimetals with Triply Degenerate Points in NaCuTe Family
Jianfeng Wang, Xuelei Sui, Wujun Shi +6
Triply degenerate points (TDPs) in band structure of a crystal can generate novel TDP fermions without high-energy counterparts. Although identifying ideal TDP semimetals, which ho…
Microscopic mechanism of tunable band gap in potassium doped few-layer black phosphorus
Sun-Woo Kim, Hyun Jung, Hyun-Jung Kim +3
Tuning band gaps in two-dimensional (2D) materials is of great interest in the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP)…
Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation
Xin-Gang Zhao, Ji-Hui Yang, Yuhao Fu +5
Hybrid organic-inorganic halide perovskites with the prototype material of CHNHPbI have recently attracted intense interest as low-cost and high-performance photo…
Atomic-ordering-induced quantum phase transition between topological crystalline insulator and Z2 topological insulator
Hui-Xiong Deng, Zhi-Gang Song, Shu-Shen Li +2
Topological phase transition in a single material usually refers to transitions between a trivial band insulator and a topological Dirac phase, but the transition may also occur be…
Carrier providers or carrier killers: the case of Cu defects in CdTe solar cells
Ji-Hui Yang, Wyatt K. Metzger, Su-Huai Wei
Defects play important roles in semiconductors for optoelectronic applications. Common intuition is that defects with shallow levels act as carrier providers and defects with deep…
Earth-abundant and Non-toxic SiX (X=S, Se) Monolayers as Highly Efficient Thermoelectric Materials
Ji-Hui Yang, Qinghong Yuan, Huixiong Deng +2
Current thermoelectric (TE) materials often have low performance or contain less abundant and/or toxic elements, thus limiting their large-scale applications. Therefore, new TE mat…
Simultaneous band gap narrowing and carrier lifetime prolongation of organic-inorganic trihalide perovskites
Lingping Kong, Gang Liu, Jue Gong +12
The organic-inorganic hybrid lead trihalide perovskites have been emerging as the most attractive photovoltaic material. As regulated by Shockley-Queisser theory, a formidable mate…
Air passivation of chalcogen vacancies in two-dimensional semiconductors
Yuanyue Liu, Pauls Stradins, Su-Huai Wei
Defects play important roles in semiconductors (SCs). Unlike those in bulk SCs, defects in two-dimensional (2D) SCs are exposed to the surrounding environment, which can potentiall…
Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3
Yue-Yu Zhang, Shiyou Chen, Peng Xu +4
The organic-inorganic hybrid perovskite CH3NH3PbI3 has attracted significant interest for its high performance in converting solar light into electrical power with an efficiency ex…