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

Logsdail, AJ; Scanlon, DO; Catlow, CRA; Sokol, AA; (2014) Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides. PHYSICAL REVIEW B , 90 (15) , Article ARTN 155106. 10.1103/PhysRevB.90.155106. Green open access

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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.

Type: Article
Title: Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.90.155106
Publisher version: http://dx.doi.org/10.1103/PhysRevB.90.155106
Additional information: Copyright ©2014 American Physical Society.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1453167
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