Journal
PHYSICAL REVIEW B
Volume 90, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.90.155106
Keywords
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Funding
- EPSRC [EP/IO30662/1, EP/K038419/1]
- UK HPC Materials Chemistry Consortium [EP/L000202]
- EPSRC [EP/K038419/1, EP/L000202/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/L000202/1, EP/K038419/1] Funding Source: researchfish
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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.
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