Dresden 2017 – scientific programme
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DS: Fachverband Dünne Schichten
DS 28: Focussed Session: Oxide Semiconductors for Novel Devices I
DS 28.1: Topical Talk
Wednesday, March 22, 2017, 09:30–10:00, CHE 89
Self-consistent hybrid functional calculations: Electronic and optical properties of oxide semiconductors — •Daniel Fritsch1, Benjamin Morgan1, and Aron Walsh1,2 — 1Department of Chemistry, University of Bath, BA2 7AY Bath, UK — 2Department of Materials, Imperial College London, SW7 2AZ London, UK
Owing to limitations of existing approximate exchange-correlation functionals, band gaps of semiconductors and insulators are often severely underestimated in density functional theory calculations. Considerable improvements are possible by including a fraction of Hartree-Fock exchange, constructing a so-called “hybrid” functional. The precise proportion of Hartree-Fock exchange is typically treated as an empirical parameter chosen from intuition and experimental calibration.
A recent self-consistent hybrid functional [1] removes this empiricism and offers a new approach for parameter-free hybrid functional investigations. Moreover, it provides a better starting point for many-body perturbation calculations based on the GW approximation. Applying this approach to a range of oxide semiconductors, we report on the electronic and optical properties, and compare them to other theoretical and experimental data [2].
J. H. Skone, M. Govoni, and G. Galli, Phys. Rev. B 89, 195112 (2014).
D. Fritsch, B. Morgan, and A. Walsh, Nanoscale Research Letters 12, 19 (2017).