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Article Abstract
In this study, the electronic, optical, and magnetic characteristics of a two-dimensional Janus BSeTe monolayer, along with its potential for gas sensing applications, were examined using DFT and COMSOL simulations. The interaction and sensing capabilities of various gas molecules, including CO, CO, NH, SO, HS, HCN, CH, and NO on the BSeTe surface were systematically analyzed. Upon geometric optimization, a substantial enhancement in conductivity was observed, increasing by factors of 3.44 × 10 and 2.44 × 10 upon NO and SO adsorption, respectively. The pristine BSeTe monolayer demonstrated remarkable sensitivity and selectivity toward NO and SO, with NO showing a notably longer recovery time of 7.2798 × 10 s, indicating strong and stable adsorption. The sensor device exhibited an increased response across a concentration range of 25 ppm to 300 ppm, with higher sensitivity to NO (0.02068 ppm) compared to SO (0.00953 ppm). Furthermore, BSeTe displayed optical sensitivity to NO, and the observed spin splitting under NO adsorption revealed its magnetic sensing capability. These findings suggest that the Janus BSeTe monolayer holds significant promise for future gas sensing applications and environmental monitoring systems.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC12264824 | PMC |
| http://dx.doi.org/10.1039/d5ra04190b | DOI Listing |
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