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Keywords = β-SnSe monolayer

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11 pages, 5100 KB  
Article
Density Functional Theory Provides Insights into β-SnSe Monolayers as a Highly Sensitive and Recoverable Ozone Sensing Material
by Jiayin Wu, Zongbao Li, Tongle Liang, Qiuyan Mo, Jingting Wei, Bin Li and Xiaobo Xing
Micromachines 2024, 15(8), 960; https://doi.org/10.3390/mi15080960 - 27 Jul 2024
Cited by 4 | Viewed by 1747
Abstract
This study explores the potential of β-SnSe monolayers as a promising material for ozone (O3) sensing using density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) method. The adsorption characteristics of O3 molecules on the β-SnSe monolayer surface [...] Read more.
This study explores the potential of β-SnSe monolayers as a promising material for ozone (O3) sensing using density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) method. The adsorption characteristics of O3 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 O3 and the β-SnSe monolayer was observed, indicative of chemisorption. Recovery time calculations also revealed that the β-SnSe monolayer could be reused after O3 adsorption. The sensitivity of the β-SnSe monolayer to O3 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 O3 sensing material. Full article
(This article belongs to the Special Issue Gas Sensors: From Fundamental Research to Applications)
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9 pages, 31674 KB  
Article
First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe
by Tianhan Liu, Hongbo Qin, Daoguo Yang and Guoqi Zhang
Coatings 2019, 9(6), 390; https://doi.org/10.3390/coatings9060390 - 17 Jun 2019
Cited by 19 | Viewed by 4883
Abstract
For the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO2, CH2O, O2, NO2, and SO2 on the surface of [...] Read more.
For the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO2, CH2O, O2, NO2, and SO2 on the surface of monolayered tin selenium in β phase (β-SnSe) has been researched by first principles calculation based on density functional theory (DFT). The results indicate that β-SnSe sheet presents weak physisorption for CO and CO2 molecules with small adsorption energy and charge transfers, which show that a β-SnSe sheet is not suitable for sensing CO and CO2. The adsorption behavior of CH2O molecules adsorbed on a β-SnSe monolayer is stronger than that of CO and CO2, revealing that the β-SnSe layer can be applied to detect CH2O as physical sensor. Additionally, O2, NO2, and SO2 are chemically adsorbed on a β-SnSe monolayer with moderate adsorption energy and considerable charge transfers. All related calculations reveal that β-SnSe has a potential application in detecting and catalyzing O2, NO2, and SO2 molecules. Full article
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