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arXiv · 2307.03843

DFT Based LDA Study on Tailoring the Optical and Electrical Properties of SnO and In-Doped SnO

Mohammad Mahafuzur Rahamana·Md. Abdul Momin·Abhijit Majumdar·Mohammad Jellur Rahman
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Abstract

In this paper, the structural, electronic and optical properties of tin-monoxide and the impact of Indium (In) doping into tin-monoxide are computed by Local Density Approximation (LDA) under density function theory (DFT) framework. The calculated bond length of Sn-O in tin-monoxide is 2.285 angstrom and that deviates greater than 3 percent from the experimental value. The Sn-O and In-O bond lengths in In-doped tin-monoxide are calculated to be 2.3094 and 2.266 angstrom, respectively. Interestingly, the band gap of pure tin-monoxide is calculated to be 2.61 eV whereas it is significantly dropped down to 2.00 eV in the case of In doped tin-monoxide. The Total Density of State (DOS), Partial DOS and electron density are depicted for tin-monoxide and In-doped tin-monoxide films. As a consequence of In-doping static value of the refractive index and real part of the dielectric function for tin-monoxide decrease from 1.9 to 1.4 and 3.6 to 1.97, respectively. Therefore, In-doping enhances the properties of the tin-monoxide film, which may lead the material to be applied in future to develop electronic and opto-electronic devices.

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Mohammad Mahafuzur Rahamana, Md. Abdul Momin, Abhijit Majumdar, Mohammad Jellur Rahman. 2023-07-07. DFT Based LDA Study on Tailoring the Optical and Electrical Properties of SnO and In-Doped SnO. https://doi.org/10.69626/mse.2024.0125

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