Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides

Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Scanlon, David O. and Catlow, Charles Richard ORCID: https://orcid.org/0000-0002-1341-1541 2014. Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides. Physical Review B: Condensed Matter and Materials Physics 90 (15) , 155106. 10.1103/PhysRevB.90.155106

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Abstract

The position of the band edges of a material plays a key role in determining the properties for a range of applications, but fundamental band bending is an interface-dependent property that cannot be quantified without knowledge of bulk electron energy levels. We present a method for calculating the bulk position of the valence band maximum, and therefore the bulk ionization potential, from periodic plane wave calculations as shown for a range of rocksalt ionic oxides. We demonstrate that, for the popular “slab alignment” technique, explicit consideration of any surface induced electronic polarization is necessary to calculate accurate bulk ionization potentials. Our proposed method to quantify these surface effects, using polarizable-shell based interatomic potentials, is very computationally affordable, and our updated slab alignment method yields much improved agreement with the available experimental data.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	American Physical Society
ISSN:	1098-0121
Date of First Compliant Deposit:	3 June 2016
Date of Acceptance:	26 August 2014
Last Modified:	17 Dec 2023 16:17
URI:	https://orca.cardiff.ac.uk/id/eprint/83884

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