First principles investigation of zb-TiSn: A promising narrow bandgap semiconductor
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866908378838597632 |
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| author | R, Sudeep M, Sarojini Koppolu, Uma Mahendra Kumar |
| author_facet | R, Sudeep M, Sarojini Koppolu, Uma Mahendra Kumar |
| contents | We have investigated the structural stability of a binary compound TiSn in the zincblende symmetry. The phonon dispersion studies confirms that, TiSn with a nominal composition of 1:1 can exist in zincblende form. No imaginary frequencies are observed indicating the stable bonding nature of Ti-Sn. From the First principles calculations based on density functional theory, the resulting electronic band structure had revealed that zb-TiSn, is a narrow band gap semiconductor with an energy gap of 0.3 eV with GGA- PBE. The bonding nature is identified as polar covalent, determined from charge density difference plots and Bader charge analysis. Further more, the linear optical properties of zb-TiSn are derived from the Khon-Sham eigenvalues. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2505_18940 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First principles investigation of zb-TiSn: A promising narrow bandgap semiconductor R, Sudeep M, Sarojini Koppolu, Uma Mahendra Kumar Materials Science We have investigated the structural stability of a binary compound TiSn in the zincblende symmetry. The phonon dispersion studies confirms that, TiSn with a nominal composition of 1:1 can exist in zincblende form. No imaginary frequencies are observed indicating the stable bonding nature of Ti-Sn. From the First principles calculations based on density functional theory, the resulting electronic band structure had revealed that zb-TiSn, is a narrow band gap semiconductor with an energy gap of 0.3 eV with GGA- PBE. The bonding nature is identified as polar covalent, determined from charge density difference plots and Bader charge analysis. Further more, the linear optical properties of zb-TiSn are derived from the Khon-Sham eigenvalues. |
| title | First principles investigation of zb-TiSn: A promising narrow bandgap semiconductor |
| topic | Materials Science |
| url | https://arxiv.org/abs/2505.18940 |