Area of research
Materials Chemistry · Electrical and Electronic Engineering
Research interest
Research topics from publications: Micro-mechanism study of charge transfer at heterojunction interface based on first-principles theory: MoS2/SnO2 as the prototype; Synergistic enhancement of gas sensor performance in Janus PtSSe monolayer via Pd/Rh decoration and strain engineering: a first-principles investigation. Representative work: from 172% to 466% while reducing its recovery time by 63.8%, thereby improving the reusability of the sensor. Additionally, analysis of CDD indicates that, within our computational model system, Hirshfeld population analysis provides more physically reliable results than Mulliken analysis. These findings provide theoretical support for the synergistic strategy of transition metal functionalization and strain engineering in Janus PtSSe systems, thus offering important design guidance and valuable insights for the optimization of gas sensor performance in practical applications