Abstract
The structural, optoelectronic and thermodynamic properties of the ternary alloys BxAl1-xP are investigated using the Full-potential linear muffin-tin orbital (FP-LMTO) method within density functional theory (DFT) in the zinc-blende structure. The exchange and correlation potentials are treated by the local density approximation (LDA) and generalized gradient approximations (GGA). The ground state properties of BxAl1-xP are determined and compared with the available data. The electronic structure have been investigated and discussed in details. The optical constants, including the dielectric function ε(w) and the refractive index n(w) are calculated and we found that our compounds are potential usefulness in optoelectronic applications. Furthermore, we have analyzed the thermodynamic properties by the quasi-harmonic Debye model.
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