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ACS Omega

Title:		Computational Study of Janus Transition Metal Dichalcogenide Monolayers for Acetone Gas Sensing
Author(s):		Yeh CH;
Address:		"Department of Materials Science and Engineering, Feng Chia University, No. 100, Wenhwa Road, Seatwen, Taichung 40724, Taiwan"
Journal Title:		ACS Omega
Year:		2020
Volume:		20201125
Issue:		48
Page Number:		31398 - 31406
DOI:		10.1021/acsomega.0c04938
ISSN/ISBN:		2470-1343 (Electronic) 2470-1343 (Linking)
Abstract:		"Recently, Janus two-dimensional (2D) transition metal dichalcogenides (TMDs) have been widely investigated and have provided exciting prospects in many fields such as photoelectric materials, photocatalysis, and gas sensors. In this study, we performed density functional theory (DFT) calculations to study the sensitivity of four volatile organic compounds (VOCs), including acetone, methanol, ethanol, and formyl aldehyde, over pristine 2D TMDs and 2D Janus TMD monolayers. We found that MoS(2), Janus MoSSe, and Janus MoSTe demonstrated greater sensitivity toward acetone than other VOCs. Furthermore, the band gap values of the Janus MoSSe and Janus MoSTe monolayers dramatically changed after acetone adsorption on their sulfur layers, which was quite larger than the band gap change after acetone adsorption on the MoS(2) monolayer. This result also leads to the extremely large conductivity change of Janus MoSSe and Janus MoSTe after sensing acetone. Hence, Janus MoSSe and Janus MoSTe monolayers show much higher sensitivity toward acetone in comparison with the pristine MoS(2) monolayer. Finally, our finding indicates that Janus MoSSe and Janus MoSTe monolayers can be proposed as ultrahigh-sensitivity 2D TMD materials for acetone sensors"
Keywords:
Notes:		"PubMed-not-MEDLINEYeh, Chen-Hao eng 2020/12/17 ACS Omega. 2020 Nov 25; 5(48):31398-31406. doi: 10.1021/acsomega.0c04938. eCollection 2020 Dec 8"