Thunder Bay Regional Research Institute, Thunder Bay, 290 Munro St, P7A 7T1, Canada.
Department of Physics and Material Sciences Center, Philipps-University Marburg, Marburg 35032, Germany.
Int J Mol Sci. 2009 Nov 25;10(12):5104-5114. doi: 10.3390/ijms10125104.
Electronic and structural properties of antiphase boundaries in group III-V semiconductor compounds have been receiving increased attention due to the potential to integration of optically-active III-V heterostructures on silicon or germanium substrates. The formation energies of {110}, {111}, {112}, and {113} antiphase boundaries in GaAs and GaP were studied theoretically using a full-potential linearized augmented plane-wave density-functional approach. Results of the study reveal that the stoichiometric {110} boundaries are the most energetically favorable in both compounds. The specific formation energy gamma of the remaining antiphase boundaries increases in the order of gamma({113}) approximately gamma({112}) < gamma({111}), which suggests {113} and {112} as possible planes for faceting and annihilation of antiphase boundaries in GaAs and GaP.
由于在硅或锗衬底上集成光学活性 III-V 异质结构的潜力，III-V 族半导体化合物中反相畴界的电子和结构性质受到了越来越多的关注。使用全势线性缀加平面波密度泛函方法，从理论上研究了 GaAs 和 GaP 中{110}、{111}、{112}和{113}反相畴界的形成能。研究结果表明，在这两种化合物中，化学计量比的{110}畴界是最有利的。剩余反相畴界的特定形成能γ按γ({113})≈γ({112})<γ({111})的顺序增加，这表明{113}和{112}可能是 GaAs 和 GaP 中反相畴界的成核和消湮的有利面。
