First Principle Investigation of the Electronic and Optical Properties of TiCoSb: Consequences for the Photovoltaic Applications

International Journal of Material Science and Engineering

© 2025 by SSRG - IJMSE Journal

Volume 11 Issue 1

Year of Publication : 2025

Authors : Solomon Tahiru Tonga, Festus Dickson, Joshua Ishaku Arewa, Ibrahim Isah, Hirhyel Asur Tarfa, Yohanna Jacob Baro

10.14445/23948884/IJMSE-V11I1P103

How to Cite?

Solomon Tahiru Tonga, Festus Dickson, Joshua Ishaku Arewa, Ibrahim Isah, Hirhyel Asur Tarfa, Yohanna Jacob Baro, "First Principle Investigation of the Electronic and Optical Properties of TiCoSb: Consequences for the Photovoltaic Applications," SSRG International Journal of Material Science and Engineering, vol. 11,  no. 1, pp. 16-21, 2025. Crossref, https://doi.org/10.14445/23948884/IJMSE-V11I1P103

Abstract:

TiCoSb, a half-Heusler semiconductor, has been investigated for its electronic and optical properties using first principles Density Functional Theory (DFT) implemented on the quantum espresso code. The structure was relaxed until the ground state was obtained. All calculations were carried out using the projector augmented wave method, the Generalized Gradient Approximation of the Perdew Burke Erzheholf (GGA-PBE). The band structure analysis reveals a moderate band gap of 1.08 eV, which indicates the material’s ability to absorb light at lower energy. The Projected Density of States (PDOS) confirms strong hybridization between Ti-3d, Co-3d, and Sb-3p orbitals, influencing electronic transport properties. Optical property investigations show that TiCoSb exhibits high absorption in the visible range (1.5-5 eV), comparable to conventional photovoltaic materials such as Si and GaAs. The real and imaginary dielectric functions indicate strong interband transitions, while the low reflectivity enhances light-absorption potential. The refractive index (2.5-3.5) supports efficient light trapping, and the energy loss function suggests moderate carrier transport, suitable for photovoltaic applications. Comparative analysis with well established photovoltaic materials suggests TiCoSb could be a viable solar absorber since its band gap is direct and optimized for efficient charge carrier extraction.

Keywords:

TiCoSb, Half-Heusler, First principle DFT, Optical Absorption, Photovoltaics.

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