STRUCTURAL, ELECTRONIC, THERMODYNAMIC AND THERMAL PROPERTIES OF ZINC-BLENDE InP, InAs AND THEIR InAs_x P_1-x TERNARY ALLOYS VIA FIRST PRINCIPLES CALCULATIONS

Abstract

First-principles calculations are performed to study the structural, electronic, thermodynamic and thermal properties of the InP and InAs bulk materials and InAs x P 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 x P 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 x P 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 x P 1-x alloys, and we still expect the confirmation of experimental studies.

First-principles study on mechanical and elastic properties of BxAl1-xP alloys

“…Inspired by the technological significance of these compounds, III-III-phosphides alloys (Al x In 1x P, Al x Ga 1x P, In x Ga 1x P, B x Ga 1x P and B x In 1x P alloys) have been arousing more and more attention from scholars, both in theory and experiment. [10][11][12][20][21][22][23] F. El Haj Hassan et al 22 have reported the electronic properties of boron ternary compounds including BN x P 1x , BN x As 1x and BP x As 1-x performing by FP-LAPW (full potential-linearized augmented plane wave) method. Although Said Lakel et al 9 have analysed the optical and electronic properties of B x Al 1-x P alloys using the first-principle calculations, there is no systematical analysis on the mechanical properties of B x Al 1-x P alloys in existing works.…”

First Principle Calculation of Accurate Electronic and Related Properties of Zinc Blende Indium Arsenide (zb-InAs)

“… [a] Ref [ 2 ], [b] Ref [ 3 ], [c] Ref [ 4 ], [d] Ref [ 5 ], [e] Ref [ 6 ], [f] Ref [ 7 ], [g] Ref [ 8 ], [h] Ref [ 9 ], [i] Ref [ 10 ], [j] Ref [ 11 ], [k] Ref [ 12 ], [l] Ref [ 13 ], [m] Ref [ 14 ], [n] Ref [ 15 ], [o] Ref [ 16 ], [p] Ref [ 17 ], [q] Ref [ 18 ], [r] Ref [ 19 ], [s] Ref [ 20 ], [t] Ref [ 21 ], [u] Ref [ 22 ], [v] Ref [ 23 ], [w] Ref [ 24 ], [x] Ref [ 25 ], [y] Ref [ 26 ], [z] Ref [ 27 ], [a’] Ref [ 28 ], [b’] Ref [ 29 ], [c’] Ref [ 30 ], [d’] Ref [ 31 ], [e’] Ref [ 32 ], [f’] Ref [ 33 ], [g’] Ref [ 34 ], [h’] Ref [ 35 ], [i’] Ref [ 36 ], [j’] Ref [ 37 ], [k’] Ref [ 38 ]. …”

Theoretical Investigation of BGaAs/GaAs for Optoelectronic Device Applications

“…Secondly, it is the inherent attributes of lattice vibration, which measure the vibrational response of the material. 24 Figure 3a shows the variations of effective mass as a function of boron compositions along 111 h i crystallographic direction issued from C point. The electron and hole effective mass play an essential prime role to interpret and design the technological devices.…”