469177 Design of Ternary Transparent Conducting Oxides

Monday, November 14, 2016: 1:48 PM
Yosemite A (Hilton San Francisco Union Square)
Christopher Sutton, Theory, Fritz Haber Institute of the Max Planck Society, Berlin, Germany, Matthias Scheffler, Abt. Theorie, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany and Luca M. Ghiringhelli, Fritz Haber Institute, Berlin-Dahlem, Germany

Transparent conducting oxides (TCOs) are 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 (AlxGayIn1-x-y)2O3 over several ~ 3 eV by adjusting the ratio of In/Ga[1] and Ga/Al.[2]

The focus of this work is an examination of the phase diagram for ternary (AlxGayIn1-x-y)2O3 materials using DFT-based cluster expansion models combined with fast stochastic optimization techniques (e.g., nested sampling). This combined computational approach allows for both an efficient search of the stable and metastable configurations for (AlxGayIn1-x-y)2O3 at various lattice types and the consideration of entropy on the relative stability of ternary TCOs. Statistical learning, in particular compressed sensing, is used to efficiently identify a structure-property relationship between the targeted properties (e.g., mobilities and optical transparency) and the fundamental chemical and physical parameters that control these properties.

[1] Zhang et al., Solid State Commun, 186, 28 (2014).

[2] Ito et al., Jpn. J. Appl. Phys., 51, 100207 (2012); Zhang et al., Appl. Phys. Lett., 105, 162107 (2014).

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