Abstract
Electronic and optical analysis of a ternary chalcopyrite compound, CuGaS2, with Bi doping has been performed using the first principle investigation based on the density functional theory calculations. These properties have been computed using Trans-Blaha modified Becke Johnson (TB-mBJ) as the exchange and correlation potential as embedded in Wien2k code. The basis of full potential linear augmented wave (FP-LAPW) has been followed in order to attain accurate and efficient results. The band gap reported through the calculation is 0.7 eV with 3% doping of Bi in CuGaS2. The platform of optical and electronic analysis is decided on the basis of band structure, density of states (DOS), refractivity, dielectric tensor’s components, reflectivity and integrated absorption coefficient. The parallel and perpendicular component of the optical spectra depicts an isotropic/anisotropic nature explained through their approximate coincidence.
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Acknowledgements
We feel highly obliged by the help provided by Prof. Blaha through the Wien2k code and financial aid by DST-SERB, New Delhi under the project vide grant number EMR/2017/005534.
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Khan, K., Gaur, A., Soni, A., Ahuja, U., Sahariya, J. (2021). Revealing Structural and Optoelectronic Properties for Bi-Doped CuGaS2 Chalcopyrite: A Density Functional Investigation. In: Bora, P.K., Nandi, S., Laskar, S. (eds) Emerging Technologies for Smart Cities. Lecture Notes in Electrical Engineering, vol 765. Springer, Singapore. https://doi.org/10.1007/978-981-16-1550-4_18
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DOI: https://doi.org/10.1007/978-981-16-1550-4_18
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