DFT Based LDA Study on Tailoring the Optical and Electrical Properties of SnO and In-Doped SnO
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arXiv
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| Format: | Preprint |
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2023
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| author | Rahamana, Mohammad Mahafuzur Momin, Md. Abdul Majumdar, Abhijit Rahman, Mohammad Jellur |
| author_facet | Rahamana, Mohammad Mahafuzur Momin, Md. Abdul Majumdar, Abhijit Rahman, Mohammad Jellur |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2307_03843 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | DFT Based LDA Study on Tailoring the Optical and Electrical Properties of SnO and In-Doped SnO Rahamana, Mohammad Mahafuzur Momin, Md. Abdul Majumdar, Abhijit Rahman, Mohammad Jellur Materials Science 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. |
| title | DFT Based LDA Study on Tailoring the Optical and Electrical Properties of SnO and In-Doped SnO |
| topic | Materials Science |
| url | https://arxiv.org/abs/2307.03843 |