Pd and Pt decorated GeSe monolayers as promising materials for SOF2 and SO2F2 sensing

Abstract In this paper, the structural and adsorption characteristics of metal-doped GeSe monolayers are investigated on the basis of density functional theory. This study explored the changes in the properties of GeSe monolayer after being modified with the same-group metal Pd or Pt, as well as investigated their adsorption behavior for SOF2 and SO2F2 gases. The research results illustrate that the conductivity of the monolayers significantly increases after Pd or Pt doping, in which the work function decreases by 0.164 and 0.137 eV, respectively. Moreover, all adsorption systems formed new chemical bonds through chemical adsorption. The analysis results confirmed the dramatic electron redistribution, and the electrons were transferred from the doping monolayer to gases, in which the dopant acted as the main electron donor. The electron transfer is up to 0.799e. In addition, the sensitivity and recovery time of the two doped GeSe monolayers were compared. The Pd-doped GeSe monolayer exhibits better adsorption and sensing performance than the Pt-doped GeSe monolayer. This study could serve as a guide for the online monitoring of insulation conditions in GIS and provide a certain theoretical basis for the design of nanosensors.