Tailoring of elastic, optoelectronic, and thermal properties of antimony doped indium phosphorus alloys for optoelectronic applications

摘要

The structural, elastic, mechanical, optoelectronic, and thermodynamics properties of InP, InSb, and their mixed ternary alloys, InP1-xSbx, in their zinc blende structure for 0 <= x <= 1, are studied. The "full potential linearized augmented plane wave (FP-LAPW) method framed within density functional theory (DFT)" as realized in WIEN2k computational code is employed for all calculations. The results of elastic constants for simulated structures of InP1-xSbx alloys are the first time computed in this study. The results of the elastic constants showed that the InP1-xSbx alloys, for all compositions of x, are brittle and mechanically stable above and beyond showing the strong anisotropic character as well. On the other hand, the obtained results of InP1-xSbx for lattice parameters, bulk modulus, and band gap energy exhibit their nonlinear character. Also, the optical properties are determined at the level of the mBJ scheme for an energy range from 0 to 40eV. However, the "quasi-harmonic Debye model" is used to investigate the thermodynamics properties for example Debye temperature, specific heat, entropy, and their dependence on pressure, and the temperature is also analysed for the mentioned alloys. Our computed results for optical band gap and absorption coefficients expose these alloys as suitable candidate materials for optoelectronics applications in the infrared as well as in the visible region. (C) 2020 Elsevier B.V. All rights reserved.