Investigation of the Structural and electronic properties of Ternary AB₂X₄ based material via Density Functional Theory (DFT) for Optoelectronic Applications

Abstract

Communication in Physical Sciences, 2024, 12(1): 01-011

Authors: Isaac Chukwutem Abiodun, Monday Edward Edem and, Obasesam Ebri Agbor

Received: 12 August 2024Accepted: 01 October 2024/

Developing inexpensive, non-toxic,  high-efficiency, earth-abundant  optoelectronics material is critical for  implementing electronic devices. CdAl2S4 is a promising earth-abundant absorber AB₂X₄ material that has attracted attention recently  for optoelectronic applications including solar  cells and light-emitting diodes. However, very  little is known about the relationship between structural and electronic properties such as the  band gap, density of state, and partial density of state. This information is, however, very essential for the design and fabrication of CdAl2S4 optoelectronics devices to achieve higher power conversion efficiencies. In this article, first-principles calculation based on the state-of-the-art methodology of density functional theory (DFT) has been employed to comprehensively characterize the structural and electronic properties of CdAl2S4 material. From band structure analysis, CdAl2S4 is demonstrated to have a direct band gap with a predicted band gap of 2.322 eV. It is evident from the calculated Total Density of State (TDOS) and Partial Density of State (PDOS) that CdAl2S4 exhibited the characteristics of a  semiconductor and it is a potential material for  optoelectronic applications. This study provides a comprehensive understanding of AB₂X₄ materials' structural and electronic  behaviors, paving the way for their development in next-generation optoelectronic technologies.