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arXiv · 2505.18940

First principles investigation of zb-TiSn: A promising narrow bandgap semiconductor

Sudeep R·Sarojini M·Uma Mahendra Kumar Koppolu
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Abstract

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.

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Sudeep R, Sarojini M, Uma Mahendra Kumar Koppolu. 2025-05-25. First principles investigation of zb-TiSn: A promising narrow bandgap semiconductor. https://arxiv.org/abs/2505.18940

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