Chern insulators without band inversion in MoS2 monolayers with 3d adatoms

TL;DR

This study demonstrates the realization of Chern insulators without band inversion in MoS2 monolayers with 3d transition metal adatoms, highlighting the role of magnetism, crystal field, and spin-orbit coupling in topological states.

Contribution

It reveals that Chern insulators can be achieved in MoS2 monolayers with 3d adatoms without band inversion, emphasizing the influence of Hubbard U and atomic interactions.

Findings

V and Fe adatoms are the best candidates for topological states.

Chern insulators are realized without band inversion in these systems.

Topological states are influenced by TM magnetism, crystal field, and SOC.

Abstract

Electronic and topological properties of MoS2 monolayers endowed with 3d transition metal (TM) adatoms (V-Fe) are explored by using ab initio methods and k.p models. Without the consideration of the Hubbard U interaction, the V, Cr, and Fe adatoms tend to locate on the top of the Mo atoms, while the most stable site for the Mn atom is at the hollow position of the Mo-S hexagon. After the Hubbard U is applied, the most stable sites of all the systems become the top of the Mo atoms. Chern insulators without band inversion are achieved in these systems. The V and Fe adsorption systems are the best candidates to produce the topological states. The k.p model calculations indicate that these topological states are determined by the TM magnetism, the C3v crystal field from the MoS2 substrate, and the TM atomic spin-orbit coupling (SOC). The special two-meron pseudospin texture is found to contribute to the topology. The apparent difference between the Berry curvatures for the V and Fe adsorption systems are also explored. Our results widen the understanding to the Chern insulators and are helpful for the applications of the MoS2 monolayers in the future electronics and spintronics.