Affiliation:
1. College of Electrical Engineering, Guizhou University, Guiyang 550025, China
2. School of Mechanical and Electrical Engineering, University of Electronic Science and Technology of China, Chengdu 611731, China
3. Electric Power Research Institute of China Southern Power Grid Guizhou Co., Ltd., Guiyang 550002, China
Abstract
In this work, the adsorption and sensing behavior of Ag-doped MoSe2/ZnO heterojunctions for H2, CH4, CO2, NO, CO, and C2H4 have been studied based on density functional theory (DFT). In gas adsorption analysis, the adsorption energy, adsorption distance, transfer charge, total electron density, density of states (DOS), energy band structure, frontier molecular orbital, and work function (WF) of each gas has been calculated. Furthermore, the reusability and stability of the Ag-doped MoSe2/ZnO heterojunctions have also been studied. The results showed that Ag-doped MoSe2/ZnO heterojunctions have great potential to be a candidate of highly selective and responsive gas sensors for NO detection with excellent reusability and stability.
Funder
National Natural Science Foundation of China
Guizhou Provincial Science and Technology Projects
Natural Science Special Scientific Research Fund Project of Guizhou University
Guizhou Double Carbon and New Energy Technology Innovation and Development Institute Project
Guizhou University SRT project
Subject
General Materials Science,General Chemical Engineering
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