Doping effect on structural, mechanical stability, tunning bandgap, optical and thermodynamical responses of indium doped aluminium arsenide for optoelectronic applications: by first-principles

In this computational research work, the demanding Indium doped Aluminium Arsenide has keenly been computed and explored for its faithful responses from the unique historical class of semiconductors. In DFT, GGA with PBE are employed via CASTEP Code. Density functional theory in the frame of full potential linear augmented plane wave (FP-LAPW) is used. Structural parameters are determined by the appropriate fit of volume verses total energy. Lattice parameters, bandgaps, elastic constants, dielectric function, refractive indices, and thermal properties are computed and investigated. A drastic reduction in band gap (1.58eV–0.12eV) is the foremost interest of Indium incorporation (x = 0, 0.25, 0.50, 0.75) into the pristine AlAs. The improved bulk modulus B, sheer modulus G, Young modulus E along with compressibility ratio B/G are carried out. A deeper understanding reveals the gradual contribution of enhanced optical throughput of the Al_1-xIn_xAs. Real and imaginary parts of the dielectric function have logically been explored by the gradual change of lattice parameters and band gap. Thermal computation for phonon dispersion relation, heat capacity, enthalpy and entropy were found dedicated which provides pathway for the experimentalists to exercise this material confidently for the electronic and optical outcomes with less consumption of energy which is demanding due to the energy crises and inflation. Our contributions in computing and understating Al_1-xIn_xAs enables its authenticity in ranges of technological innovations, including high frequency transistors, lasers, diodes, and photovoltaics.