Energy Gap of Some Binary and Ternary Semiconductor Alloys: Direct Calculations

The electrical and optical characteristics of semiconductor alloys, as well as their applicability for advanced device applications, are largely determined by the energy band gap. This study uses direct computational methods to examine the band gap of some chosen binary and ternary semiconductor alloys in the pure, doped non-degenerate, and doped degenerate regimes. Vegard's rule was utilized to estimate the compositional dependency of the band gap for binary alloys while a quadratic relation with bending parameters was used to describe ternary systems to capture non-linear behavior. Using a Lanyon–Tuft and semi-empirical approaches, carrier-induced band gap modulation in doped alloys was assessed, giving precise predictions for both degenerate and non-degenerate doping levels. The findings suggest that changes in alloy composition may cause the band gap to shift in a monotonic or non-linear manner. Moreover, higher doping typically leads to a band gap narrowing while the effect of temperature shows material-dependent patterns and frequently behave similarly to Varshni. High-performance applications in optoelectronic, photonic, and high-frequency devices are made possible by these results, which provide crucial insights for the design and optimization of semiconductor alloys with customized electrical properties.