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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. und Fabian, Jaroslav (2019) Strain-tunable orbital, spin-orbit, and optical properties of monolayer transition-metal dichalcogenides. Phys. Rev. B 100, S. 195126.

Veröffentlichungsdatum dieses Volltextes: 18 Dez 2019 14:00
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.41297


Zusammenfassung

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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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhys. Rev. B
Verlag:AMER PHYSICAL SOC
Ort der Veröffentlichung:COLLEGE PK
Band:100
Seitenbereich:S. 195126
DatumNovember 2019
InstitutionenPhysik > Institut für Theoretische Physik
Identifikationsnummer
WertTyp
10.1103/PhysRevB.100.195126DOI
Stichwörter / KeywordsINTRINSIC FERROMAGNETISM; ELECTRONIC-STRUCTURES; CRYSTAL-STRUCTURE; QUANTUM EMITTERS; MOS2; PHOTOLUMINESCENCE; SEMICONDUCTOR; GRAPHENE; BANDGAP;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-412970
Dokumenten-ID41297

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