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Zollner, Klaus ; Faria Junior, Paulo E. ; Fabian, Jaroslav

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.



Involved Institutions


Details

Item typeArticle
Journal or Publication TitlePhys. Rev. B
Publisher:AMER PHYSICAL SOC
Open Access Type:Due to SHERPA/RoMEO
Place of Publication:COLLEGE PK
Volume:100
Page Range:p. 195126
DateNovember 2019
InstitutionsPhysics > Institute of Theroretical Physics
Identification Number
ValueType
10.1103/PhysRevB.100.195126DOI
KeywordsINTRINSIC FERROMAGNETISM; ELECTRONIC-STRUCTURES; CRYSTAL-STRUCTURE; QUANTUM EMITTERS; MOS2; PHOTOLUMINESCENCE; SEMICONDUCTOR; GRAPHENE; BANDGAP;
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-412970
Item ID41297

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