Ni-Doped Janus HfSSe monolayer as a promising HCHO and C2H3Cl sensors in Dry-Type Reactor: A First-Principles theory

Abstract

This work using the first-principles theory studies the Ni-doping behavior on the pristine HfSSe monolayer and the potential of Ni-doped HfSSe (Ni-HfSSe) monolayer for HCHO and C2H3Cl detection in the dry-type reactors. Results indicates that the Ni dopant is more likely to be doped on the Se-surface, and the formation energy (Ef) is 0.99 eV. The most stable configurations for gas adsorption and Hirshfeld analysis reveal the better adsorption behavior in the HCHO system with the adsorption energy (Ead) of −0.976 eV, slightly larger than that in the C2H3Cl system with Ead of −0.973 eV. The charge density difference (CDD) and atomic density of state (DOS) support the strong binding force of the new-formed bonds. The band structure (BS) and work function (WF) analysis reveal the potential of Ni-HfSSe monolayer to detect two gases as a resistance type gas sensor or the Kelvin Probe system. This paper proposes a novel sensing material for detection of toxic gases and is meaningful for possible application in the power system to evaluate the operation status of the electrical devices.