Molecular statics simulation of CdTe grain boundary structures and energetics using a bond-order potential
G Stechmann and S Zaefferer and D Raabe, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 045009 (2018).
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 (S 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 Sigma 3 boundaries with low- indexed planes are more energetically favorable is often unfounded, except for coherent twins developing on 111 boundary planes. Therefore, Sigma 5, 7 or 9 boundaries, with lower interface energy than that of twin boundaries lying on different facets, are frequently encountered.
Return to Publications page