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Schlagwörter:
Grain boundaries; II-VI semiconductors; Semiconductor alloys; Zinc alloys, Bond-order potential; CdTe; Coincidence site lattice grain boundaries; Grain boundary structure; Interface energy; Interface planes; Molecular statics; Structure and energetics, Cadmium telluride
Zusammenfassung:
The structure and energetics of coincidence site lattice grain boundaries (GB) in CdTe are investigated by mean of molecular statics simulations, using the Cd-Zn-Te bond-order potential (second iteration) developed by Ward et al (2012 Phys. Rev. B 86 245203; 2013 J. Mol. Modelling 19 5469-77). The effects of misorientation (Σ value) and interface plane are treated separately, complying with the critical need for full five-parameter characterization of GB. In addition, stoichiometric shifts, occurring between the inner interfaces and their adjacent atomic layers, are also predicted, revealing the energetic preference of Te-rich boundaries, opening opportunities for crystallography-based intrinsic interface doping. Our results also suggest that the intuitive assumption that Σ3 boundaries with low-indexed planes are more energetically favorable is often unfounded, except for coherent twins developing on 111 boundary planes. Therefore, Σ5, 7 or 9 boundaries, with lower interface energy than that of twin boundaries lying on different facets, are frequently encountered. © 2018 IOP Publishing Ltd.
