Structure, electronic and mechanical properties of Ga1−xBxP alloys

Abstract

The structural, electronic and mechanical properties of Ga1−xBxP ternary alloys are carried out by the first-principles based on density functional theory. We studied the effect of composition on the ground state properties such as lattice parameter, band gap and elastic modulus and anisotropy. The elastic anisotropy of Ga1−xBxP alloys have been described through different anisotropic factors. We analyzed elastic anisotropy by depicting the three-dimensional surface structure of elastic modulus. Due to the introduction of boron atoms, the Ga1−xBxP alloys become direct-gap semiconductors at x = 0.25, 0.50 and 0.75. At last, we calculated the average acoustic velocity in different directions and the Debye temperatures for the Ga1−xBxP alloys.