Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Matteo GerosaGianfranco Pacchioni

Abstract

Understanding the electronic structure of metal oxide semiconductors is crucial to their numerous technological applications, such as photoelectrochemical water splitting and solar cells. The needed experimental and theoretical knowledge goes beyond that of pristine bulk crystals, and must include the effects of surfaces and interfaces, as well as those due to the presence of intrinsic defects (e.g. oxygen vacancies), or dopants for band engineering. In this review, we present an account of the recent efforts in predicting and understanding the optoelectronic properties of oxides using ab initio theoretical methods. In particular, we discuss the performance of recently developed dielectric-dependent hybrid functionals, providing a comparison against the results of many-body GW calculations, including G 0 W 0 as well as more refined approaches, such as quasiparticle self-consistent GW. We summarize results in the recent literature for the band gap, the band level alignment at surfaces, and optical transition energies in defective oxides, including wide gap oxide semiconductors and transition metal oxides. Correlated transition metal oxides are also discussed. For each method, we describe successes and drawbacks, emphasizing the ...Continue Reading

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Citations

Jul 30, 2019·Frontiers in Chemistry·Dorothea GolzePatrick Rinke
Jan 19, 2020·Proceedings of the National Academy of Sciences of the United States of America·Ying WangXiao He
May 18, 2020·The Journal of Chemical Physics·Giovanni Di LibertoGianfranco Pacchioni
May 20, 2020·Journal of Chemical Theory and Computation·Luis A CiprianoGianfranco Pacchioni
Mar 20, 2021·Journal of Chemical Theory and Computation·He MaGiulia Galli
Jul 16, 2021·Chemistry : a European Journal·Giovanni Di LibertoGianfranco Pacchioni
May 6, 2020·Journal of Chemical Theory and Computation·Jonathan M SkeltonStephen C Parker
May 17, 2018·ACS Omega·Elisa AlbaneseGianfranco Pacchioni
Sep 5, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Peitao LiuGeorg Kresse
Oct 22, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Giovanni Di LibertoGianfranco Pacchioni

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