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Cu-Doped MoSi2N4 Monolayer as a Potential NH3 Sensor |
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| Authors: | Dr. Yaoyao Linghu Tianyue Tong Dr. Chao Wu |
| Affiliation: | 1. School of Materials Science and Engineering, North University of China, Taiyuan, 030051 China;2. School of Materials Science and Engineering, North University of China, Taiyuan, 030051 China Advanced Energy Materials and Systems Institute, North University of China, Taiyuan, 030051 China The authors contributed equally to this work.;3. Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an, 710054 China |
| Abstract: | Cu doped MoSi2N4 monolayer (Cu-MoSi2N4) was firstly proposed to analyze adsorption performances of common gas molecules including O2, N2, CO, NO, NO2, CO2, SO2, H2O, NH3 and CH4 via density functional theory (DFT) combining with non-equilibrium Green's function (NEGF). The electronic transport calculations indicate that Cu-MoSi2N4 monolayer has high sensitivity for CO, NO, NO2 and NH3 molecules. However, only NH3 molecule adsorbs on the Cu-MoSi2N4 monolayer with moderate strength (−0.55 eV) and desorbs at room temperature (2.36×10−3 s). Thus, Cu-MoSi2N4 monolayer is demonstrated as a potential NH3 sensor. |
| Keywords: | MoSi2N4 monolayer copper doping gas sensors first principles |