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

Abstract

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.