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.

本文基于密度泛函理论研究了掺金属的GeSe单分子膜的结构和吸附特性。本研究探讨了用同族金属Pd或Pt改性后GeSe单层的性能变化，并研究了它们对SOF ₂和SO ₂ F ₂的吸附行为。气体。研究结果表明，Pd或Pt掺杂后，单层电导率显着增加，其中功函数分别降低了0.164和0.137 eV。此外，所有吸附系统通过化学吸附形成新的化学键。分析结果证实了剧烈的电子再分布，并且电子从掺杂单层转移到气体中，其中掺杂剂充当了主要的电子供体。电子传递高达0.799 e。另外，比较了两个掺杂的GeSe单层的灵敏度和恢复时间。掺Pd的GeSe单层比掺Pt的GeSe单层具有更好的吸附和传感性能。该研究可作为在线监测GIS中绝缘状况的指南，并为纳米传感器的设计提供一定的理论基础。