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Density Functional Theory Provides Insights into β-SnSe Monolayers as a Highly Sensitive and Recoverable Ozone Sensing Material
oleh: Jiayin Wu, Zongbao Li, Tongle Liang, Qiuyan Mo, Jingting Wei, Bin Li, Xiaobo Xing
Format: | Article |
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Diterbitkan: | MDPI AG 2024-07-01 |
Deskripsi
This study explores the potential of β-SnSe monolayers as a promising material for ozone (O<sub>3</sub>) sensing using density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) method. The adsorption characteristics of O<sub>3</sub> molecules on the β-SnSe monolayer surface were thoroughly investigated, including adsorption energy, band structure, density of states (DOSs), differential charge density, and Bader charge analysis. Post-adsorption, hybridization energy levels were introduced into the system, leading to a reduced band gap and increased electrical conductivity. A robust charge exchange between O<sub>3</sub> and the β-SnSe monolayer was observed, indicative of chemisorption. Recovery time calculations also revealed that the β-SnSe monolayer could be reused after O<sub>3</sub> adsorption. The sensitivity of the β-SnSe monolayer to O<sub>3</sub> was quantitatively evaluated through current-voltage characteristic simulations, revealing an extraordinary sensitivity of 1817.57% at a bias voltage of 1.2 V. This sensitivity surpasses that of other two-dimensional materials such as graphene oxide. This comprehensive investigation demonstrates the exceptional potential of β-SnSe monolayers as a highly sensitive, recoverable, and environmentally friendly O<sub>3</sub> sensing material.