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

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.