Regensburg 2016 – scientific programme

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SYES: Symposium Frontiers of Electronic Structure Theory: Focus on Topology and Transport

SYES 4: Frontiers of Electronic Structure Theory: Focus on Topology and Transport II

SYES 4.10: Talk

Wednesday, March 9, 2016, 12:45–13:00, H24

High-throughput Screening and Statistical Learning for Design of Transparent Conducting Oxides — •Christopher Sutton, Luca M. Ghiringhelli, and Matthias Scheffler — Fritz-Haber-Institut der Max-Planck-Gesellschaft

Transparent conducting oxides (TCOs) represent a class of well-developed and commercialized wide-bandgap semiconductors that are crucial for many electronic devices. Ternary Al, Ga, and In-based sesquioxides are investigated as alternative wide-bandgap semiconductors motivated by very intriguing recent experimental work that has demonstrated bandgap engineering in (GayIn1-y)2O3 from 3.8 eV to ca. 5 eV[1] and ca. 5 eV to 7.5 eV for (Al1-xGax)2O3.[2]

New ternary oxides with the chemical structure of (AlxGayIn1-x-y)2O3 have been identified using cluster expansion (CE) models combined with fast stochastic optimization techniques (e.g., Wang-Landau and diffusive nested sampling) in order to efficiently search potential (ordered and disordered) configurations within a given lattice and for different temperatures. Wang-Landau and diffusive nested sampling has also allowed for a consideration of the effect of entropy on the relative stability of ternary oxides. Statistical learning has also been used to identify a structure-property relationship to efficiently identify new wide-band gap TCOs to improve the fundamental chemical and physical properties (e.g., conductivities, mobilities, and optical transparency) by investigating the parameters that control these properties.

[1] F Zhang, et al., Solid State Communications 2014, 186, 28. [2] H Ito, et al., Japanese Journal of Applied Physics 2012, 51, 100207.