DFT investigation of H<sub>2</sub>S and SO<sub>2 </sub>adsorption on Zn modified MoSe<sub>2</sub>
<p dir="ltr">Development of decidedly sensitive and selective gas sensors is desirable to maintain control of environment quality against hazardous pollutant. The adsorption of H<sub>2</sub>S and SO<sub>2</sub> molecules on pristine and Zn doped MoSe<sub>...
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2022
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| Summary: | <p dir="ltr">Development of decidedly sensitive and selective gas sensors is desirable to maintain control of environment quality against hazardous pollutant. The adsorption of H<sub>2</sub>S and SO<sub>2</sub> molecules on pristine and Zn doped MoSe<sub>2</sub> structures is examined by first principles computations - density functional theory (DFT). The work involves analysis of adsorption energy and distance, charge transferred between a structure and a gas molecule, band structure, and density of states (DOS). The band structure of MoSe<sub>2</sub> reveals substantial variations of its electronic properties upon doping with Zn. Furthermore, new bands have been developed near the Fermi level within the DOS due to Zn doping of MoSe<sub>2</sub> structure. The adsorption of both H<sub>2</sub>S and SO<sub>2</sub> gases on Zn–MoSe<sub>2</sub> structure is greatly enhanced, as compared with the pristine structure. The Zn-modified MoSe<sub>2</sub> structure exhibits larger adsorption energy for H<sub>2</sub>S gas, hence, better sensitivity is comparison with SO<sub>2</sub> gas. This work illustrates that Zn doping of MoSe<sub>2</sub> structure may be considered for sensitive detection of H<sub>2</sub>S gas.</p><h2>Other Information</h2><p dir="ltr">Published in: Superlattices and Microstructures<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.spmi.2021.107098" target="_blank">https://dx.doi.org/10.1016/j.spmi.2021.107098</a></p> |
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