PbSnS?-Based Gas Sensor to Detect SF? Decompositions: DFT and NEGF Calculations

摘要

The gas-sensing performance of PbSnSsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"2/sub monolayer to sulfur hexafluoride (SFsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"6/sub) decompositions (SOsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"2/sub, Hsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"2/subS, HF, SOFsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"2/sub, and SOsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"2/subFsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"2/sub) 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 inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" tex-math notation="LaTeX"${I}$ /tex-math/inline-formula–inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" tex-math notation="LaTeX"${V}$ /tex-math/inline-formula curves of gas molecules on PbSnSsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"2/sub are calculated and discussed. SOsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"2/sub 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 SOsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"2/sub and PbSnSsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"2/sub may be stronger than those of other gases. Moreover, inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" tex-math notation="LaTeX"${I}$ /tex-math/inline-formula–inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" tex-math notation="LaTeX"${V}$ /tex-math/inline-formula curves show that the responses of PbSnSsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"2/sub to SOsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"2/sub is up to 65.5% at the bias of 2.2 V. Therefore, PbSnSsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"2/sub monolayer may be a qualified material for detecting SFsub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"6/sub decompositions.