Quantum control of substitutional effects on the S-involved optoelectronic properties of BeSxSe1-X ternary alloys

Abstract

The research on the quantum control of substitutional effects in BeSxSe1-x ternary alloys opens up exciting opportunities in semiconductor device engineering, photovoltaic, optoelectronic integration, and quantum information processing. By understanding and manipulating the optoelectronic properties of these alloys, researchers can pave the way for advanced technologies with enhanced performance, efficiency, and functionality in various fields. We are investigating how S alloying affects the structural, electronic and optical properties of tin chalcogenide materials. We are assessing the energy band structure and optical properties of BeSxSe1-x (x = 0%, 25%, and 50%) materials using density functional theory (DFT) within a full potential linearized augmented plane wave method (FP-LAPW) framework. The theoretically expected band energy gaps of BeSxSe1-x compounds indicate that S alloying improves their electrical and optical performances, based on the assumptions used in our calculations. The majority of the bonds in the BeSxSe1-x materials (x = 0%, 25%, and 50%) are covalent. All ternary alloys and binary compounds with (x = 0%, 25%, and 50%) exhibit direct (R-Γ) band gap semiconductor behavior, with a band gap energy (Eg). Each alloy system shows a nonlinear increase in the band gap (Eg) with increasing x. As BeSxSe1-x compound belongs to strongly correlated systems, therefore modified Becke–Johnson potential is used to calculate formation enthalpy (ΔHf), and optical properties of the compounds. The intense peaks in the imaginary part of the dielectric function εi(ω) in each spectrum are contributed by chalcogen Se, Be, and S optical excitations. Similar to the trend of band gap variation (Eg) with x, the zero-frequency limit of each imaginary dielectric function as well as the extinction coefficient, refractive index, and real dielectric function, exhibit a corresponding trend of change.