Driving quantum phase transitions in the 3D topological insulators offers pathways to tuning the topological states and their properties. We use DFT-based calculations to systematically investigate topological phase transitions in Bi2Se3, Sb2Se3, Bi2Te3 and Sb2Te3 by varying the c/a ratio of lattice constants. This ensures no net hydrostatic pressure under anisotropic stress and strain and allows a clear identification of the physics leading to the transition. As a function of c/a, all of these materials exhibit structural and electronic stability of the quintuple layers (QLs), and quasi-linear behavior of both the inter-quintuple layer distance and the energy gap near the topological transition. Our results show that the transition is predominantly controlled by the inter-QL physics, namely by competing Coulomb and van der Waals interactions between the outer atomic sheets in neighboring quintuple layers. We discuss the implications of our results for topological tuning by alloying.
@article{arxiv.2202.12867,
title = {Inter-quintuple layer coupling and topological phase transitions in the chalcogenide topological insulators},
author = {Karunya Shirali and William A. Shelton and Ilya Vekhter},
journal= {arXiv preprint arXiv:2202.12867},
year = {2024}
}