5 papers · 1 filter
Electron dynamics in extended systems within real-time time-dependent density functional theory
Alina Kononov, Cheng-Wei Lee, Tatiane Pereira dos Santos +10
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe…
Ternary Wide Band Gap Oxides for High-Power Electronics Identified Computationally
Emily McDonald Garrity, Cheng-Wei Lee, Prashun Gorai +3
As electricity grids become more renewable energy-compliant, there will be a need for novel semiconductors that can withstand high power, high voltage, and high temperatures. Wide…
Real-time exciton dynamics with time-dependent density-functional theory
Jiuyu Sun, Cheng-Wei Lee, Alina Kononov +2
Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation…
Multi-scale simulations of electron and ion dynamics in self-irradiated silicon
Cheng-Wei Lee, James A. Stewart, Stephen M. Foiles +2
The interaction of energetic ions with the electronic and ionic system of target materials is an interesting but challenging multi-scale problem and understanding of the early stag…
Electronic stopping and proton dynamics in InP, GaP, and InGaP from first principles
Cheng-Wei Lee, André Schleife
The phosphide-based III-V semiconductors InP, GaP, and InGaP are promising materials for solar panels in outer space and radioisotope batteries, for which lifetime…