Topological insulating phase arising in transition metal dichalcogenide alloy
arXiv:2212.05863 · doi:10.1088/2053-1583/acc670
Abstract
Transition metal dichalcogenides have been the subject of numerous studies addressing technological applications and fundamental issues. Single-layer PtSe2 is a semiconductor with a trivial bandgap, in contrast, its counterpart with 25% of Se atoms substituted by Hg, Pt2HgSe3 (jacutingaite, a naturally occurring mineral), is a 2D topological insulator with a large bandgap. Based on ab-initio calculations, we investigate the energetic stability, and the topological transition in Pt(HgxSe1-x)2 as a function of alloy concentration, and the distribution of Hg atoms embedded in the PtSe2 host. Our findings reveal the dependence of the topological phase with respect to the alloy concentration and robustness with respect distribution of Hg. Through a combination of our ab-initio results and a defect wave function percolation model, we estimate the random alloy concentration threshold for the topological transition to be only 9%. Our results expand the possible search for non-trivial topological phases in random alloy systems.
References in corpus (10)
- Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping
- Computing topological invariants without inversion symmetry
- Intrinsically patterned two-dimensional materials for selective adsorption of molecules and nanoclusters
- Toward Realistic Amorphous Topological Insulators
- Defect-induced large spin-orbit splitting in the monolayer of PtSe
- Amorphous BiSe structural, electronic, and topological nature by first-principles
- Jacutingaite-family: a class of topological materials
- A general route to form topologically-protected surface and bulk Dirac fermions along high-symmetry lines
- Vacancy localization effects on MX2 transition metal dichalcogenides: a systematic ab-initio study
- At the verge of topology: vacancy-driven quantum spin Hall in trivial insulators