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Sensors (Basel)

Title:		A DFT Study of Volatile Organic Compounds Detection on Pristine and Pt-Decorated SnS Monolayers
Author(s):		Wu J; Li Z; Luo A; Xing X;
Address:		"School of Information and Optoelectronic Science and Engineering, South China Normal University, Guangzhou 510006, China. School of Materials and Chemistry Engineering, Tongren University, Tongren 554300, China. South China Academy of Advanced Optoelectronics, South China Normal University, Guangzhou 510006, China"
Journal Title:		Sensors (Basel)
Year:		2023
Volume:		20230822
Issue:		17
Page Number:		-
DOI:		10.3390/s23177319
ISSN/ISBN:		1424-8220 (Electronic) 1424-8220 (Linking)
Abstract:		"Real-time monitoring of volatile organic compounds (VOCs) is crucial for both industrial production and daily life. However, the non-reactive nature of VOCs and their low concentrations pose a significant challenge for developing sensors. In this study, we investigated the adsorption behaviors of typical VOCs (C(2)H(4), C(2)H(6), and C(6)H(6)), on pristine and Pt-decorated SnS monolayers using density functional theory (DFT) calculations. Pristine SnS monolayers have limited charge transfer and long adsorption distances to VOC molecules, resulting in VOC insensitivity. The introduction of Pt atoms promotes charge transfer, creates new energy levels, and increases the overlap of the density of states, thereby enhancing electron excitation and improving gas sensitivity. Pt-decorated SnS monolayers exhibited high sensitivities of 241,921.7%, 35.7%, and 74.3% towards C(2)H(4), C(2)H(6), and C(6)H(6), respectively. These values are 142,306.9, 23.8, and 82.6 times higher than those of pristine SnS monolayers, respectively. Moreover, the moderate adsorption energies of adsorbing C(2)H(6) and C(6)H(6) molecules ensure that Pt-decorated SnS monolayers possess good reversibility with a short recovery time at 298 K. When heated to 498 K, C(2)H(4) molecules desorbs from the surface of Pt-decorated SnS monolayer in 162.33 s. Our results indicate that Pt-decorated SnS monolayers could be superior candidates for sensing VOCs with high selectivity, sensitivity, and reversibility"
Keywords:		Dft Negf Pt-decorated SnS monolayer Tin monosulfide VOCs first principles study gas sensor sensitivity two-dimensional materials;
Notes:		"PubMed-not-MEDLINEWu, Jiayin Li, Zhongbao Luo, Aiping Xing, Xiaobo eng 92050101, 11874157, 11964032, 11964032/National Natural Science Foundation of China/ Switzerland 2023/09/09 Sensors (Basel). 2023 Aug 22; 23(17):7319. doi: 10.3390/s23177319"