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Electronic band structure of single-crystal and single-layer WS₂: Influence of interlayer van der Waals interactions

Klein, Andreas ; Tiefenbacher, S. ; Eyert, V. ; Pettenkofer, C. ; Jaegermann, Wolfram (2022)
Electronic band structure of single-crystal and single-layer WS₂: Influence of interlayer van der Waals interactions.
In: Physical Review B, 64 (20)
doi: 10.26083/tuprints-00021167
Artikel, Zweitveröffentlichung, Verlagsversion

Kurzbeschreibung (Abstract)

The valence band structure of the layered transition metal dichalcogenide WS₂ has been determined experimentally by angle resolved photoelectron spectroscopy and theoretically by augmented spherical wave band structure calculations as based on density functional theory. Good agreement between experimental and calculated band structure is observed for single crystal WS₂. An experimental band structure of a single layer was determined from an electronically decoupled film prepared on a single crystalline graphite substrate by metal-organic van der Waals epitaxy. The polarization dependent photoemission selection rules of the single layer film are appropriate for a free standing film. The experimental single layer band structure shows some differences compared to band structure calculations using bulk atomic positions within the layer. We conclude that relaxation of the single layer occurs as a consequence of the missing interlayer interactions leading to close agreement between electronic structure of the single layer and single crystal. As a consequence of the missing interlayer interactions the valence band maximum for the single layer is located at the K point of the Brillouin zone.

Typ des Eintrags: Artikel
Erschienen: 2022
Autor(en): Klein, Andreas ; Tiefenbacher, S. ; Eyert, V. ; Pettenkofer, C. ; Jaegermann, Wolfram
Art des Eintrags: Zweitveröffentlichung
Titel: Electronic band structure of single-crystal and single-layer WS₂: Influence of interlayer van der Waals interactions
Sprache: Englisch
Publikationsjahr: 2022
Verlag: American Physical Society
Titel der Zeitschrift, Zeitung oder Schriftenreihe: Physical Review B
Jahrgang/Volume einer Zeitschrift: 64
(Heft-)Nummer: 20
Kollation: 14 Seiten
DOI: 10.26083/tuprints-00021167
URL / URN: https://tuprints.ulb.tu-darmstadt.de/21167
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Herkunft: Zweitveröffentlichungsservice
Kurzbeschreibung (Abstract):

The valence band structure of the layered transition metal dichalcogenide WS₂ has been determined experimentally by angle resolved photoelectron spectroscopy and theoretically by augmented spherical wave band structure calculations as based on density functional theory. Good agreement between experimental and calculated band structure is observed for single crystal WS₂. An experimental band structure of a single layer was determined from an electronically decoupled film prepared on a single crystalline graphite substrate by metal-organic van der Waals epitaxy. The polarization dependent photoemission selection rules of the single layer film are appropriate for a free standing film. The experimental single layer band structure shows some differences compared to band structure calculations using bulk atomic positions within the layer. We conclude that relaxation of the single layer occurs as a consequence of the missing interlayer interactions leading to close agreement between electronic structure of the single layer and single crystal. As a consequence of the missing interlayer interactions the valence band maximum for the single layer is located at the K point of the Brillouin zone.

Status: Verlagsversion
URN: urn:nbn:de:tuda-tuprints-211676
Sachgruppe der Dewey Dezimalklassifikatin (DDC): 500 Naturwissenschaften und Mathematik > 530 Physik
600 Technik, Medizin, angewandte Wissenschaften > 620 Ingenieurwissenschaften und Maschinenbau
Fachbereich(e)/-gebiet(e): 11 Fachbereich Material- und Geowissenschaften
11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft
11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Oberflächenforschung
Hinterlegungsdatum: 20 Apr 2022 12:02
Letzte Änderung: 21 Apr 2022 05:02
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