Dresden 2017 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 28: Focussed Session: Oxide Semiconductors for Novel Devices I

DS 28.2: Vortrag

Mittwoch, 22. März 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 (Al_xGa_yIn_z)₂O₃ over 3 eV by adjusting the ratio of In/Ga and Ga/Al. The phase diagram for ternary and quaternary (Al_xGa_yIn_z)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 (Al_xGa_yIn_z)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.