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Strain-tunable orbital, spin-orbit, and optical properties of monolayer transition-metal dichalcogenides
Zollner, Klaus, Faria Junior, Paulo E. and Fabian, Jaroslav
(2019)
Strain-tunable orbital, spin-orbit, and optical properties of monolayer transition-metal dichalcogenides.
Phys. Rev. B 100, p. 195126.
Date of publication of this fulltext: 18 Dec 2019 14:00
Article
DOI to cite this document: 10.5283/epub.41297
Abstract
When considering transition-metal dichalcogenides (TMDCs) in van der Waals heterostructures for periodic ab initio calculations, usually, lattice mismatch is present, and the TMDC needs to be strained. In this study we provide a systematic assessment of biaxial strain effects on the orbital, spin-orbit, and optical properties of the monolayer TMDCs using ab initio calculations. We complement our ...
When considering transition-metal dichalcogenides (TMDCs) in van der Waals heterostructures for periodic ab initio calculations, usually, lattice mismatch is present, and the TMDC needs to be strained. In this study we provide a systematic assessment of biaxial strain effects on the orbital, spin-orbit, and optical properties of the monolayer TMDCs using ab initio calculations. We complement our analysis with a minimal tight-binding Hamiltonian that captures the low-energy bands of the TMDCs around the K and K' valleys. We find characteristic trends of the orbital and spin-orbit parameters as a function of the biaxial strain. Specifically, the orbital gap decreases linearly, while the valence (conduction) band spin splitting increases (decreases) nonlinearly in magnitude when the lattice constant increases. Furthermore, employing the Bethe-Salpeter equation and the extracted parameters, we show the evolution of several exciton peaks, with biaxial strain, on different dielectric surroundings, which are particularly useful for interpreting experiments studying strain-tunable optical spectra of TMDCs.
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| Item type | Article | ||||
| Journal or Publication Title | Phys. Rev. B | ||||
| Publisher: | AMER PHYSICAL SOC | ||||
|---|---|---|---|---|---|
| Open Access Type: | Due to SHERPA/RoMEO | ||||
| Place of Publication: | COLLEGE PK | ||||
| Volume: | 100 | ||||
| Page Range: | p. 195126 | ||||
| Date | November 2019 | ||||
| Institutions | Physics > Institute of Theroretical Physics | ||||
| Identification Number |
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| Keywords | INTRINSIC FERROMAGNETISM; ELECTRONIC-STRUCTURES; CRYSTAL-STRUCTURE; QUANTUM EMITTERS; MOS2; PHOTOLUMINESCENCE; SEMICONDUCTOR; GRAPHENE; BANDGAP; | ||||
| Dewey Decimal Classification | 500 Science > 530 Physics | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-412970 | ||||
| Item ID | 41297 |
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