Abstract
Based on density functional theory calculations, systematic calculations of the structural properties, elastic anisotropy and mechanical properties of boron alloying aluminum phosphide (BxAl1-xP) ternary mixed crystal have been presented. The results of the lattice parameters, band gaps, elastic constants and elastic modulus accord with the experimental and others published data well. The band structure which is described by CASTEP method indicates they are direct gap semiconductors for the composition x = 0.25, 0.50 and 0.75. Beyond that, we studied the Debye temperatures together with the acoustic velocities for all the BxAl1-xP alloys using the obtained elastic modulus. Finally, we depicted the three dimensional surface constructions to explain the elastic anisotropy using several calculated different anisotropic indexes in our work.
Highlights
It is well known fact that, due to its the remarkable physical properties for instance high thermal conductivities, low densities, low dielectric and wide band-gap, the III-phosphides semiconductors have been receiving considerable attention,[1,2,3,4,5,6,7,8,9,10,11,12,13] especially in its wide application towards electronic and optoelectronic devices
The values of lattice parameters for BxAl1-xP calculated by four methods of generalized gradient approximation (GGA) and local density approximation (LDA) are listed in TABLE II and found to keep identical with experimental[9] and other reported values.[34,35,36,37,38]
Negligible violations caused by the deviations of the lattice constants of the alloy of the III-V group have been observed in semiconductor compounds both in experiment and theory
Summary
It is well known fact that, due to its the remarkable physical properties for instance high thermal conductivities, low densities, low dielectric and wide band-gap, the III-phosphides semiconductors have been receiving considerable attention,[1,2,3,4,5,6,7,8,9,10,11,12,13] especially in its wide application towards electronic and optoelectronic devices These compounds possess an indirect band gap with a space group F4-3m1–3 in the zinc-blende structure at ambient conditions, other than InP. AlP, with the largest indirect gap among the III-V semiconductors, is of great importance in the development and manufacture of transferred-electron device and especially is used in IR(infrared) photo-detectors.[7]
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