Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods

Frontiers in Chemistry
Won June KimHyungjun Kim

Abstract

To understand, and thereby rationally optimize photoactive interfaces, it is of great importance to elucidate the electronic structures and band alignments of these interfaces. For the first-principles investigation of these properties, conventional density functional theory (DFT) requires a solution to mitigate its well-known bandgap underestimation problem. Hybrid functional and Hubbard U correction are computationally efficient methods to overcome this limitation, however, the results are largely dependent on the choice of parameters. In this study, we employed recently developed self-consistent approaches, which enable non-empirical determination of the parameters, to investigate TiO2 interfacial systems-the most prototypical photocatalytic systems. We investigated the structural, electronic, and optical properties of rutile and anatase phases of TiO2. We found that the self-consistent hybrid functional method predicts the most reliable structural and electronic properties that are comparable to the experimental and high-level GW results. Using the validated self-consistent hybrid functional method, we further investigated the band edge positions between rutile and anatase surfaces in a vacuum and electrolyte medium, by cou...Continue Reading

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Citations

Apr 22, 2019·The Journal of Chemical Physics·Meiling XuYinwei Li
Apr 25, 2019·The Journal of Physical Chemistry Letters·Giovanni Di LibertoGianfranco Pacchioni

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Software Mentioned

Vienna Ab - initio Simulation Package ( VASP )
DFT
VASPsol
VASP
Quantum Espresso ( QE )

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