Structural, electronic, thermodynamic and thermal properties of zinc-blende InP, InAs and THEIR InAs_xP_(1-x) ternary alloys via first principles calculations

摘要

First-principles calculations are performed to study the structural, electronic, thermodynamic and thermal properties of the InP and InAs bulk materials and InAs_xP_(1-x) ternary alloys using the full potential-linearized augmented plane wave method (FP-LAPW) within the density functional theory (DFT). The dependence of the lattice constant, bulk modulus, band gap, Debye temperature, heat capacity and mixing entropy on the composition x was analyzed. The lattice constant for InAs_xP_(1-x) alloys exhibits a marginal deviation from the Vegard's law. A large deviation of the bulk modulus from linear concentration dependence (LCD) was observed for our alloys. We found that the composition dependence of the energy band gap is almost linear by using the mBJ and EV-GGA approximations. The microscopic origins of the gap bowing were explained and detailed by using the approach of Zunger and co-workers. Furthermore, the calculated phase diagram shows a miscibility gap for these alloys with a high critical temperature. Thermal effects on some macroscopic properties of InAs_xP_(1-x) alloys are predicted using the quasi-harmonic Debye model, in which the phononic effects are considered. This is the first quantitative theoretical prediction of the thermal properties of the InAs_xP_(1-x) alloys, and we still expect the confirmation of experimental studies.