期刊
NANOSCALE RESEARCH LETTERS
卷 15, 期 1, 页码 -出版社
SPRINGER
DOI: 10.1186/s11671-020-03361-6
关键词
Rh-MoTe(2)monolayer; First-principles theory; SF(6)decomposed species; Gas sensor
资金
- National Natural Science Foundation of China [11572065]
- Fundamental Research Funds for the Central Universities [SWU120001]
In this work, the adsorption and sensing behaviors of Rh-doped MoTe2(Rh-MoTe2) monolayer upon SO2, SOF2, 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 withE(b)of - 2.69 eV, and on the Rh-MoTe(2)surface, SO(2)and SO(2)F(2)are identified as chemisorption withE(ad)of - 2.12 and - 1.65 eV, respectively, while SOF(2)is physically adsorbed withE(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.
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