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

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