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In this work, the adsorption and sensing behaviors of Rh-doped MoTe 2  (Rh-MoTe 2 ) monolayer upon SO 2 , SOF 2 , and SO 2 F 2  are investigated using first-principles theory, wherein the Rh doping behavior on the pure MoTe 2  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-MoTe 2  surface, SO 2  and SO 2 F 2  are identified as chemisorption with  E  ad  of − 2.12 and − 1.65 eV, respectively, while SOF 2  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-MoTe 2  monolayer as a resistance-type sensor. The recovery behavior supports the potential of Rh-doped surface as a reusable SO 2  sensor and suggests its exploration as a gas scavenger for removal of SO 2 F 2  in SF 6  insulation devices. The dielectric function manifests that Rh-MoTe 2  monolayer is a promising optical sensor for selective detection of three gases. This work is beneficial to explore Rh-MoTe 2  monolayer as a sensing material or a gas adsorbent to guarantee the safe operation of SF 6  insulation devices in an easy and high-efficiency manner.

Rh-doped MoTe2 Monolayer as a Promising Candidate for Sensing and Scavenging SF6 Decomposed Species: a DFT Study