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نویسندگان

چکیده

Using first-principles calculations, we report structural and electronic properties of CO, NO$_2$, NO molecular adsorption on $\beta$-In$_2$Se$_3$ in comparison to a previous study alpha-phase. Analysis energies extent charge transfer indicates be selective detecting gas molecules. We found molecules acting as donor whereas CO NO2 acceptors, respectively, experiencing physisorption all cases. Owing enhanced adsorption, faster desorption improved selectivity the discussed detail, conclude superior sensing material ideal for chemoresistive-type applications.

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ژورنال

عنوان ژورنال: Computational Materials Science

سال: 2022

ISSN: ['1879-0801', '0927-0256']

DOI: https://doi.org/10.1016/j.commatsci.2021.110880