271 citations · 354 across the 10 of their papers we have counts for
5 papers · 1 filter
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…
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…
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…