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Density Functional Theory Provides Insights into β-SnSe Monolayers as a Highly Sensitive and Recoverable Ozone Sensing Material.
- Source :
- Micromachines; Aug2024, Vol. 15 Issue 8, p960, 11p
- Publication Year :
- 2024
-
Abstract
- This study explores the potential of β-SnSe monolayers as a promising material for ozone (O<subscript>3</subscript>) sensing using density functional theory (DFT) combined with the non-equilibrium Green's function (NEGF) method. The adsorption characteristics of O<subscript>3</subscript> 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<subscript>3</subscript> 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<subscript>3</subscript> adsorption. The sensitivity of the β-SnSe monolayer to O<subscript>3</subscript> 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<subscript>3</subscript> sensing material. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 2072666X
- Volume :
- 15
- Issue :
- 8
- Database :
- Complementary Index
- Journal :
- Micromachines
- Publication Type :
- Academic Journal
- Accession number :
- 179354331
- Full Text :
- https://doi.org/10.3390/mi15080960