In this work, the adsorption and sensing behaviors of Rh-doped MoTe₂ (Rh-MoTe₂) monolayer upon SO₂, SOF₂, and SO₂F₂ are investigated using first-principles theory, wherein the Rh doping behavior on the pure MoTe₂ surface is included as well. Results indicate that T_Mo is the preferred Rh doping site with E_b of − 2.69 eV, and on the Rh-MoTe₂ surface, SO₂ and SO₂F₂ are identified as chemisorption with E_ad of − 2.12 and − 1.65 eV, respectively, while SOF₂ is physically adsorbed with E_ad of − 0.46 eV. The DOS analysis verifies the adsorption performance and illustrates the electronic behavior of Rh doping on gas adsorption. Band structure and frontier molecular orbital analysis provide the basic sensing mechanism of Rh-MoTe₂ monolayer as a resistance-type sensor. The recovery behavior supports the potential of Rh-doped surface as a reusable SO₂ sensor and suggests its exploration as a gas scavenger for removal of SO₂F₂ in SF₆ insulation devices. The dielectric function manifests that Rh-MoTe₂ monolayer is a promising optical sensor for selective detection of three gases. This work is beneficial to explore Rh-MoTe₂ monolayer as a sensing material or a gas adsorbent to guarantee the safe operation of SF₆ insulation devices in an easy and high-efficiency manner.

本工作利用第一性原理理论研究了Rh掺杂MoTe ₂ (Rh-MoTe ₂ )单层在SO ₂ 、SOF ₂和SO 2 F 2 上的吸附和传感行为，其中Rh掺杂行为在纯SO 2 、SOF 2 和SO ₂ F ₂上进行了研究。还包括 MoTe ₂表面。结果表明，T _Mo是优选的 Rh 掺杂位点， E _b为 − 2.69 eV，并且在 Rh-MoTe ₂表面上，SO ₂和 SO ₂ F ₂被认为是化学吸附， E _ad为 − 2.12 和 − 1.65 eV，分别，而SOF ₂被物理吸附， E _ad为- 0.46 eV。 DOS分析验证了吸附性能并说明了Rh掺杂对气体吸附的电子行为。能带结构和前沿分子轨道分析提供了Rh-MoTe ₂单层电阻型传感器的基本传感机制。恢复行为支持了Rh掺杂表面作为可重复使用的SO ₂传感器的潜力，并建议将其作为气体清除剂来去除SF ₆绝缘装置中的SO ₂ F ₂ 。介电功能表明Rh-MoTe ₂单层是一种有前途的选择性检测三种气体的光学传感器。这项工作有利于探索Rh-MoTe ₂单层作为传感材料或气体吸附剂，以保证SF ₆绝缘装置的安全运行，轻松高效。