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Detection of NO, NO2, H2S, and SO2 by SnSe2 gas sensor at room temperature: DFT simulation and experimental validation.

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Title: Detection of NO, NO2, H2S, and SO2 by SnSe2 gas sensor at room temperature: DFT simulation and experimental validation.
Authors: Jin, Yingyu1 (AUTHOR), Manoharan, Mathankumar1 (AUTHOR), Li, Pinghua1 (AUTHOR), Zhuang, Xuye1 (AUTHOR) zxye@sdut.edu.cn
Source: Journal of Materials Science: Materials in Electronics. Jan2026, Vol. 37 Issue 3, p1-17. 17p.
Abstract: To investigate the room-temperature gas sensing performance of two-dimensional SnSe2 toward various toxic and hazardous gases, the adsorption energies and electronic density of states (DOS) of SnSe2 upon interaction with four typical gases (NO, NO2, H2S, and SO2) were calculated based on density functional theory (DFT). SnSe2 gas sensors were fabricated via mechanical exfoliation and an all-dry transfer process, and their sensing properties were experimentally validated at room temperature. The results indicate that for the oxidizing gases NO and NO2, the adsorption energies on SnSe2 were -4.22 eV and -1.01 eV, respectively, corresponding to sensor responses of 5.1% and 7.5%, with response times of 678 s and 375 s. For the reducing gases H2S and SO2, the adsorption energies were -0.31 eV and -0.27 eV, respectively, yielding responses of 15% and 6% with response times of 367 s and 549 s. Notably, the sensor demonstrated satisfactory repeatability and 30-day stability for H2S detection, exhibiting a 1% response to 1 ppm H2S at 25 °C and 50% relative humidity (RH), along with an excellent linearity (R2 = 0.97) within the concentration range of 1 to 12.5 ppm. The experimental and theoretical results collectively validate the great potential of SnSe2 for gas sensing and highlight its unique room-temperature response behaviors to various gases. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:To investigate the room-temperature gas sensing performance of two-dimensional SnSe2 toward various toxic and hazardous gases, the adsorption energies and electronic density of states (DOS) of SnSe2 upon interaction with four typical gases (NO, NO2, H2S, and SO2) were calculated based on density functional theory (DFT). SnSe2 gas sensors were fabricated via mechanical exfoliation and an all-dry transfer process, and their sensing properties were experimentally validated at room temperature. The results indicate that for the oxidizing gases NO and NO2, the adsorption energies on SnSe2 were -4.22 eV and -1.01 eV, respectively, corresponding to sensor responses of 5.1% and 7.5%, with response times of 678 s and 375 s. For the reducing gases H2S and SO2, the adsorption energies were -0.31 eV and -0.27 eV, respectively, yielding responses of 15% and 6% with response times of 367 s and 549 s. Notably, the sensor demonstrated satisfactory repeatability and 30-day stability for H2S detection, exhibiting a 1% response to 1 ppm H2S at 25 °C and 50% relative humidity (RH), along with an excellent linearity (R2 = 0.97) within the concentration range of 1 to 12.5 ppm. The experimental and theoretical results collectively validate the great potential of SnSe2 for gas sensing and highlight its unique room-temperature response behaviors to various gases. [ABSTRACT FROM AUTHOR]
ISSN:09574522
DOI:10.1007/s10854-025-16560-7