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20 papers
Photo-accelerated hot carrier transfer at MoS2/WS2:a first-principles study
Zhi-Guo Tao, Guo-Jun Zhu, Weibin Chu +2
Charge transfer in type-II heterostructures plays important roles in determining device performance for photovoltaic and photocatalytic applications. However, current theoretical s…
Defect theory under steady illuminations and applications
Guo-Jun Zhu, Yi-Bin Fang, Zhi-Guo Tao +2
Illumination has been long known to affect semiconductor defect properties during either growth or operating process. Current theories of studying the illumination effects on defec…
Origin of performance degradation in high-delithiation LiCoO: insights from direct atomic simulations using global neural network potentials
Pan Zhang, Cheng Shang, Zhipan Liu +2
LiCoO based batteries have serious capacity degradation and safety issues when cycling at high-delithiation states but full and consistent mechanisms are still poorly under…
Efficient determination of the Hamiltonian and electronic properties using graph neural network with complete local coordinates
Mao Su, Ji-Hui Yang, Hong-Jun Xiang +1
Despite the successes of machine learning methods in physical sciences, prediction of the Hamiltonian, and thus electronic properties, is still unsatisfactory. Here, based on graph…
Anisotropic Infrared Response and Orientation-dependent Strain-tuning of the Electronic Structure in Nb2SiTe4
Fanjie Wang, Yonggang Xu, Lei Mu +6
Two-dimensional materials with tunable in-plane anisotropic infrared response promise versatile applications in polarized photodetectors and field-effect transistors. Black phospho…
Exceptionally high phonon-limited carrier mobility in BX (X = P, As, Sb) monolayers
Shiru Song, Shixu Liu, Yuting Sun +2
Ideal two-dimensional (2D) semiconductors with high mobility comparable to three-dimensional (3D) Si or GaAs are still lacking, hindering the development of high-performance 2D dev…