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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…
Abnormally weak intervalley electron scattering in MoS2 monolayer: insights from the matching between electron and phonon bands
Shiru Song, Ji-Hui Yang, Xin-Gao Gong
It is known that carrier mobility in layered semiconductors generally increases from two-dimension (2D) to three-dimension due to suppressed scattering channels resulting from decr…