Structure, electronic and mechanical properties of Ga1−xBxP alloys.

The structural, electronic and mechanical properties of Ga 1−x B x P 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 Ga 1−x B x P 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 Ga 1−x B x P 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 Ga 1−x B x P alloys. [ABSTRACT FROM AUTHOR]