DFT-based Investigation of Physical Properties of LiYSn and LiScSn for Photovoltaic and Optoelectronic Applications

Abstract

An investigation is conducted on the characteristics of LiScSn and LiYSn half Heusler
materials for their potential application as future photovoltaic materials. We provide an
analysis of the structural, electronic, mechanical, and optical characteristics of the Li-based
half Heuslers. These compounds have favourable electronic and optical properties,
suggesting their potential value in photovoltaic and other optoelectronic applications.
Density functional theory (DFT) has been extensively used to investigate and accurately
characterize several aspects of condensed matter systems by computer simulations of
electronic structure and optical characteristics. The structural optimization, energy band
structure, density of states, and optical properties for these compounds are investigated
using the exchange-correlation potential PBE-GGA and TB-mBJ techniques, implemented
in the WIEN2k algorithm. The optical character of the compounds is determined by
analyzing the components of the real and imaginary dielectric function, as well as the optical
absorption, and refractive index.