A Pseudopotential Approach to Mixing Enthalpies of III-V Ternary Semiconductor Alloys

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Abstract
The mixing enthalpies of III-III-V ternary semiconductor alloys are investigated using a pseudopotential perturbation approach. These enthalpies and the equilibrium lattice parameters are successfully calculated by accounting for local lattice distortion due to the random distribution of constituent III-group atoms. In addition, the bimodal distribution of anion-cation bond lengths is numerically obtained. The lattice parameters are found to be congruent with Vegard's law, and the mixing enthalpies qualitatively agree with previous experimental results. The dependence of the enthalpy on temperature is discussed by considering the dependence of strain energy. Thermodynamic stability for superlatticed compounds, disordered alloys, and phase mixtures is also discussed.