1. PbSnS₂-Based Gas Sensor to Detect SF₆ Decompositions: DFT and NEGF Calculations.
- Author
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Guo, Haojie, Zhang, Fusheng, Qiu, Jian, Wu, Lingmei, Zhu, Bao, Chen, Xianping, and Yu, Jiabing
- Subjects
GAS detectors ,GREEN'S functions ,DENSITY functional theory ,SULFUR hexafluoride ,CHARGE transfer - Abstract
The gas-sensing performance of PbSnS2 monolayer to sulfur hexafluoride (SF6) decompositions (SO2, H2S, HF, SOF2, and SO2F2) has been systematically studied by density functional theory and nonequilibrium Green’s function calculations. The most stable adsorption configurations, adsorption energies, charge transfer, electron localization function (ELF), density of states (DOS), and ${I}$ – ${V}$ curves of gas molecules on PbSnS2 are calculated and discussed. SO2 exhibits the largest adsorption energy of −0.74 eV with the charge transfer of −0.39 e and HF possesses the biggest charge transfer of −0.66 e with the adsorption energy of −0.46 eV. The results of ELF and DOS show that the interaction between SO2 and PbSnS2 may be stronger than those of other gases. Moreover, ${I}$ – ${V}$ curves show that the responses of PbSnS2 to SO2 is up to 65.5% at the bias of 2.2 V. Therefore, PbSnS2 monolayer may be a qualified material for detecting SF6 decompositions. [ABSTRACT FROM AUTHOR]
- Published
- 2021
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