期刊论文

Dachang Chen

英文

Surfaces and Interfaces

2468-0230

2022

34

102316

10.1016/j.surfin.2022.102316

CRediT authorship contribution statement Lili Wan: Formal analysis, Writing – original draft, Writing – review & editing, acquisition. Dachang Chen: Formal analysis, Investigation, Supervision, Writing – original draft, Writing – review & editing, acquisition. Wu Zeng: Formal analysis, Data curation, Visualization. Jie Li: Methodology, Data curation, Visualization. Song Xiao: Software, Resources. Acknowledgments We gratefully acknowledge the financial support from Research and Innovation Initiatives of WHPU under 2022Y25, Research of WHPU under 2022RZ009 and Wuhan Polytechnic University scientific research fund under 53210052150.

本校为第一机构

Janus transitional metal dichalcogenides (TMDCs) have raised wide attraction because of its unique physical and chemical properties. This work focuses on the effect of single surface vacancy (Se and Te vacancy) on adsorption and sensing properties of Janus HfSeTe monolayer to several hazardous gases (CO, H2S, NH3, NO, NO2, and SO2). The adsorption structures, adsorption energy, charge transfer, electronic properties and work function are calculated using density functional theory. It is found that different surface vacancy (Se or Te vacancy) brings different adsorption behavior, and the introd...