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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2025
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| Online Access: | https://arxiv.org/abs/2512.13843 |
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| _version_ | 1866915678335795200 |
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| author | Vovusha, Hakkim Panigrahi, Puspamitra Pal, Yash Shiddiky, Muhammad J. A. Di Ventra, Massimiliano Lee, Hoonkyung Hussain, Tanveer |
| author_facet | Vovusha, Hakkim Panigrahi, Puspamitra Pal, Yash Shiddiky, Muhammad J. A. Di Ventra, Massimiliano Lee, Hoonkyung Hussain, Tanveer |
| contents | Nanosensors are critical in environmental monitoring, industrial safety, and public health by detecting specific hazardous gases like CO, NO, SO_2, and CH_4 at trace levels. This study uses density functional theory (DFT) calculations to examine the gas-sensing capabilities of chromium diselenide (CrSe_2) and chromium ditelluride (CrTe_2) monolayers through their structural and electronic responses to gas adsorption. Adsorption energy analysis shows that Te vacancy-induced CrTe_2 (VTe-CrTe_2) exhibits the strongest binding with energies of -1.52, -1.79, and -1.61 eV for CO, NO, and SO_2, respectively. Similarly, CrSe_2 has its values of -1.13, -1.17, -0.90, and -1.12 eV for CO, NO, SO_2, and CH_2, respectively, indicating suitability for reversible sensing. This study also investigates how substitutional doping of Ge, Sb, and Sn influences the sensing mechanism of CrSe_2 and CrTe_2 monolayers. Density of states (DOS) analysis highlights notable electronic changes around the Fermi level, especially in VTe-CrTe_2 and Sb/Sn-doped CrTe_2, confirming their enhanced sensing abilities. Charge density difference analysis shows significant charge redistribution, with CrTe_2 experiencing stronger charge transfer effects than CrSe_2. Variations in electrostatic potential and work function further demonstrate the higher sensitivity of CrTe_2, particularly in its defective and doped forms, confirming its status as a superior material for gas sensing applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_13843 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | CrSe_2 and CrTe_2 Monolayers as Efficient Air Pollutants Nanosensors Vovusha, Hakkim Panigrahi, Puspamitra Pal, Yash Shiddiky, Muhammad J. A. Di Ventra, Massimiliano Lee, Hoonkyung Hussain, Tanveer Materials Science Nanosensors are critical in environmental monitoring, industrial safety, and public health by detecting specific hazardous gases like CO, NO, SO_2, and CH_4 at trace levels. This study uses density functional theory (DFT) calculations to examine the gas-sensing capabilities of chromium diselenide (CrSe_2) and chromium ditelluride (CrTe_2) monolayers through their structural and electronic responses to gas adsorption. Adsorption energy analysis shows that Te vacancy-induced CrTe_2 (VTe-CrTe_2) exhibits the strongest binding with energies of -1.52, -1.79, and -1.61 eV for CO, NO, and SO_2, respectively. Similarly, CrSe_2 has its values of -1.13, -1.17, -0.90, and -1.12 eV for CO, NO, SO_2, and CH_2, respectively, indicating suitability for reversible sensing. This study also investigates how substitutional doping of Ge, Sb, and Sn influences the sensing mechanism of CrSe_2 and CrTe_2 monolayers. Density of states (DOS) analysis highlights notable electronic changes around the Fermi level, especially in VTe-CrTe_2 and Sb/Sn-doped CrTe_2, confirming their enhanced sensing abilities. Charge density difference analysis shows significant charge redistribution, with CrTe_2 experiencing stronger charge transfer effects than CrSe_2. Variations in electrostatic potential and work function further demonstrate the higher sensitivity of CrTe_2, particularly in its defective and doped forms, confirming its status as a superior material for gas sensing applications. |
| title | CrSe_2 and CrTe_2 Monolayers as Efficient Air Pollutants Nanosensors |
| topic | Materials Science |
| url | https://arxiv.org/abs/2512.13843 |