Magorrian, Samuel J., Graham, Abigail J., Yeung, Nelson, Ferreira, Fabio, Van Nguyen, Paul, Barinov, Alexei, Falko, Vladimir, Wilson, Neil R. and Hine, Nicholas (2022) Data for Band alignment and interlayer hybridisation in transition metal dichalcogenide/hexagonal boron nitride heterostructures. [Dataset]

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Abstract

In van der Waals heterostructures, the relative alignment of bands between layers, and the resulting band hybridization, are key factors in determining a range of electronic properties. This work examines these effects for heterostructures of transition metal dichalcogenides (TMDs) and hexagonal boron nitride (hBN), an ubiquitous combination given the role of hBN as an encapsulating material. By comparing results of density functional calculations with experimental angle-resolved photoemission spectroscopy (ARPES) results, we explore the hybridization between the valence states of the TMD and hBN layers, and show that it introduces avoided crossings between the TMD and hBN bands, with umklapp processes opening `ghost' avoided crossings in individual bands. Comparison between DFT and ARPES spectra for the MoSe$_2$/hBN heterostructure shows that the valence bands of MoSe$_2$ and hBN are significantly further separated in energy in experiment as compared to DFT. We then show that a novel scissor operator can be applied to the hBN valence states in the DFT calculations, to correct the band alignment and enable quantitative comparison to ARPES, explaining avoided crossings and other features of band visibility in the ARPES spectra.

Item Type:	Dataset
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Science, Engineering and Medicine > Science > Physics
Type of Data:	Inputs and outputs from density functional theory calculations
Publisher:	University of Warwick, Physics
Official Date:	20 July 2022
Dates:	Date Event 20 July 2022 Published 20 July 2022 Available 20 July 2022 Created
Status:	Not Peer Reviewed
Publication Status:	Published
Media of Output (format):	.txt, .dat, .py
Access rights to Published version:	Open Access (Creative Commons)
Copyright Holders:	University of Warwick
Description:	Data are organised by the figures in which they are presented. discretize_and_plot.ipynb provides a means by which the unfolded spectral functions may be visualised. Pseudopotentials available via https://www.physics.rutgers.edu/gbrv/
Date of first compliant deposit:	20 July 2022
Date of first compliant Open Access:	20 July 2022
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID EP/V000136/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266
Related URLs:	Other Related item in WRAP
Contributors:	Contribution Name Contributor ID Depositor Magorrian, Samuel J. 104893

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