Structural and Electronic Characterization of III-V Binary Semiconductors: A DFT Approach

Abstract

This work investigates the structural and electrical characteristics of III-V binary semiconductors using elements from groups V and III of the periodic table. This work aims to compute accurate bulk moduli, electronic band gaps, and lattice constants in the zinc-blende structure using Density Functional Theory in conjunction with the full-potential linearized augmented plane wave approach and Wu-Cohen generalized gradient approximation (GGA) in conjunction with the modified Becke-Johnson potential. These parameters are necessary to evaluate the effects of changing the anions and cations in the series. The findings reveal that with the introduction of heavier anions and cations, lattice constants increase while bulk moduli decrease, consistent with periodic properties. The calculated electronic band gaps closely match experimental results, affirming the accuracy of the selected DFT approaches. This detailed evaluation provides a deeper understanding of the material properties of III-V binary semiconductors, including their elastic characteristics like elastic constants and Young’s modulus. These insights confirm the materials' potential for advanced electronic and optoelectronic applications. The study not only corroborates previous theoretical and experimental work but also expands our knowledge of semiconductor behavior when modified at the elemental level, paving the way for future research in this field.