174 citations · 329 across the 8 of their papers we have counts for
8 papers
Atomistic modeling of molecular beam epitaxy growth of SrTiO3 and Sr2TiO4 thin films
Guangfu Luo, Dane Morgan
Molecular beam epitaxy (MBE) is renowned for its potential for atomic layer control, but unexpected growth mechanisms can potentially compromise this level of precision. In this st…
Structural Feature in Dynamical Processes Accelerated Transition State Calculations
Hongsheng Cai, Guoyuan Liu, Peiqi Qiu +1
Minimum energy path (MEP) search is a vital but often very time-consuming method to predict the transition states of versatile dynamic processes in chemistry, physics, and material…
Reverse Doping Asymmetry in Semiconductor Thin Films Using External Voltage
Kai Liu, Zhibin Yi, Guangfu Luo
Doping asymmetry is a notable phenomenon with semiconductors and a particularly longstanding challenge limiting the applications of most wide-band-gap semiconductors, which are inh…
Transition state redox during dynamical processes in semiconductors and insulators
Guangfu Luo, Thomas F. Kuech, Dane Morgan
Activation barriers associated with ion diffusion and chemical reactions are vital to understand and predict a wide range of phenomena, such as material growth, ion transport, and…
Ab-initio modeling of electrolyte molecule Ethylene Carbonate decomposition reaction on Li(Ni,Mn,Co)O2 cathode surface
Shenzhen Xu, Guangfu Luo, Ryan Jacobs +4
Electrolyte decomposition reactions on Li-ion battery electrodes contribute to the formation of solid electrolyte interphase (SEI) layers. These SEI layers are one of the known cau…
Understanding and reducing deleterious defects in metastable alloy GaAsBi
Guangfu Luo, Shujiang Yang, Glen R. Jenness +3
Technological applications of novel metastable materials are frequently inhibited by abundant defects residing in these materials. Using first-principles methods we investigate the…
First-principles Predictions of Electronic Properties of GaAs1-x-yPyBix and GaAs1-x-yPyBix-based Heterojunctions
Guangfu Luo, Kamran Forghani, Thomas F. Kuech +1
Significant efficiency droop is a major concern for light-emitting diodes and laser diodes operating at high current density. Recent study has suggested that heavily Bi-alloyed GaA…
Tunable Band Gap and Doping Type in Silicene by Surface Adsorption: towards Tunneling Transistors
Zeyuan Ni, Hongxia Zhong, Xinhe Jiang +4
Structural and electronic properties of silicene adsorbed by five kinds of transition metal atoms (Cu, Ag, Au, Pt, and Ir) are systematically studied by using first-principles calc…