Abstract
Herein, 2D doped PbSe is used to design a gas sensor to monitor the presence of SO2 and Cl2. The stability and feasibility of doped materials are studied. Based on first principles, the adsorption of toxic gases by 2D doped PbSe is verified by density of states, Bader charge, electron localization function, and differential charge density calculations. The calculation results show that Ge1Ge3 and Sn1 are suitable for adsorption of Cl2, and the bandgap decreases by roughly 69%. Ge1Ge2 and Sn1 are suitable for adsorption of SO2, and the bandgap decreases by roughly 38%. This provides the possibility of designing gas sensors for SO2 and Cl2 based on 2D doped PbSe.
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