Based on first principles calculations, we predicate that Bi on a graphene derivate, g-C14N3, which involves a 3×3 unit cell of graphene with four C atoms substituted by three N atoms, is a topological insulator with a gap of 50~meV. With the help of maximally localized Wannier functions, we find that the band inversion gap can be determined by examining a pair of interaction parameters between the two involved bands. Accordingly, a phase diagram for band inversion of topological materials as a function of the interactions is obtained. The conclusion also holds for Sb, Ir and Rh on g-C14N3. These materials are topological nontrivial either insulator or semimetal, indicating that g-C14N3 is a good platform for conceiving topological materials.
@article{arxiv.1509.06526,
title = {A phase diagram for band inversion of topological materials as a function of interactions between two involved bands},
author = {Jie-Xiang Yu and J. G. Che},
journal= {arXiv preprint arXiv:1509.06526},
year = {2017}
}