Dresden 2017 – scientific programme
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DS: Fachverband Dünne Schichten
DS 28: Focussed Session: Oxide Semiconductors for Novel Devices I
DS 28.2: Talk
Wednesday, March 22, 2017, 10:00–10:15, CHE 89
High-throughput screening of transparent conducting oxides — •Christopher Sutton1, Robert J. N. Baldock2, Luca M. Ghiringhelli1, and Matthias Scheffler1 — 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany — 2École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
Transparent conducting oxides (TCOs) are a well-developed and commercialized class of wide-bandgap semiconductors that are crucial for the function of many electronic devices. Recent experimental work has demonstrated bandgap engineering in ternary (AlxGayInz)2O3 over 3 eV by adjusting the ratio of In/Ga and Ga/Al. The phase diagram for ternary and quaternary (AlxGayInz)2O3 (where x+y+z=2) are examined using DFT-based cluster expansion models combined with fast stochastic optimization techniques (nested sampling) to efficiently search (meta)stable configurations for many different crystal structures. A new semi-grand-ensemble implementation enables exploration of ternary and quaternary (AlxGayInz)2O3. With an extensive search over configurational space, statistical learning is performed for the bandgaps and stabilities to identify structure-property relationships between the targeted properties (e.g., optical transparency) and the fundamental chemical and physical parameters that control these properties.