First-principles calculations to investigate structural, electronic and optical properties of In-doped aluminium antimonide alloy for optoelectronic applications

Abstract

The first Principle calculations are made to study the structural electronic and optical properties of indium-doped aluminum antimonide. The most appropriate method of density functional theory (DFT) naming Full Potential Linearized Augmented Plane Wave (FP-LAPW) is used. The structural properties like Lattice constant (a), pressure derivative, and bulk modulus (B) of Al_1−xIn_xSb (x = 0, 0.25, 0.5, 0.75) are examined with generalized gradient approximation (GGA). Generalized gradient approximation along with TB-mBJ is used to determine electronic parameters like band structure along and density of states. According to the computed results the binary compound AlSb is optically inactive and exhibits an indirect (Γ-L) band gap. By increasing the concentration of indium with different percentages, the indirect band gap shifted to the direct (Γ-Γ) band gap which shows the material is optically active. The optical properties of the material including dielectric (Real and imaginary parts) constant, reflectivity, refractive index, energy loss, absorption coefficient, and optical conductivity have changed significantly. Electronic and optical properties are modified by (TB-mBJ) approach. The results obtained are examined with experimental data and utilized as a starting point to propose that the material is the superlative choice for the manufacturing of p-n junctions, photo-detectors, laser, photo-diodes, transistors and solar spectrum absorptions in the visible, infrared and ultraviolet energy ranges.