First-principles study for physical properties and stability of Li based chalcopyrite semiconductors: Reliable for green energy sources

J. Kumari; C. Singh; B.L. Choudhary; A.S. Verma

doi:10.15330/pcss.23.4.728-740

Authors

J. Kumari Department of Physics, Banasthali Vidyapith, Rajasthan, India
C. Singh Department of Physics, Agra College, Agra, India
B.L. Choudhary Department of Physics, Banasthali Vidyapith, Rajasthan, India
A.S. Verma Division of Research & Innovation, Department of Applied and Life Sciences, Uttaranchal University, Dehradun, Uttarakhand, India; University Centre for Research & Development, Department of Physics, Chandigarh University, Mohali, Punjab, India

DOI:

https://doi.org/10.15330/pcss.23.4.728-740

Keywords:

Chalcopyrites, Electronic properties, Optical properties, elastic properties

Abstract

In this research study, we have been performed the first principles calculation for physical properties likewise structural, electronic, optical and mechanical properties of the lithium gallium chalcopyrites LiGaX₂ (X= S, Se). We have used two exchange correlation potentials one is full potential augmented plane wave method (FP-LAPW) and second is pseudo-potential method. The reported lattice parameters in this work ranging from a = b = 5.28 Å to 5.82 Å and c = 10.11 Å to 11.25 Å and found that these materials have direct band-gap 4.41 eV for LiGaS₂ and 2.90 eV for LiGaSe₂. Refractive indexes n(ω) is 2.1 and 2.3 respectively for these compounds. The study of optical and elastic properties for these materials ensures that these show the anisotropic behaviour and ductile in nature.

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