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Resonant Ta Doping for Enhanced Mobility in Transparent Conducting SnO2

preprint
submitted on 20.11.2019 and posted on 29.11.2019 by Benjamin Williamson, Thomas Featherstone, Sanjayan Sathasivam, Jack Swallow, Huw Shiel, Leanne Jones, Matthew Smiles, Anna Regoutz, Tien-Lin Lee, Xueming Xia, Chris Blackman, Pardeep Thakur, Claire Carmalt, Ivan Parkin, Tim Veal, David Scanlon
Transparent conducting oxides (TCOs) are ubiquitous in modern consumer electronics. SnO2 is an earth abundant, cheaper alternative to In2O3 as a TCO however, its performance in terms of electrical properties lags behind that of In2O3. Based on the recent discovery of mobility and conductivity enhancements in In2O3 from resonant dopants, we use a combination of state-of-the-art hybrid density functional theory calculations, high resolution photoelectron spectroscopy and semiconductor statistics modelling to understand what the optimal dopant is to maximise performance of SnO2-based TCOs. We demonstrate that Ta is the optimal dopant for high performance SnO2, as it is a resonant dopant which is readily incorporated into SnO2 with the Ta 5d states sitting ~1.4 eV above the conduction band minimum. Experimentally, the electron effective mass of Ta doped SnO2 was shown to be 0.23m0, compared to 0.29m0 seen with conventional Sb doping, explaining its ability to yield higher mobilities and conductivities.

Funding

EPSRC Centre for Doctoral Training in New and Sustainable PV

Engineering and Physical Sciences Research Council

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Donor Design for Maximum Mobility TCOs

Engineering and Physical Sciences Research Council

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Donor Design for Maximum Mobility TCOs

Engineering and Physical Sciences Research Council

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DTP 2016-2017 University of Liverpool

Engineering and Physical Sciences Research Council

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DTP 2018-19 University of Liverpool

Engineering and Physical Sciences Research Council

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Tier 2 Hub in Materials and Molecular Modelling

Engineering and Physical Sciences Research Council

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MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM

Engineering and Physical Sciences Research Council

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HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM

Engineering and Physical Sciences Research Council

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History

Email Address of Submitting Author

benjamin.williamson.10@ucl.ac.uk

Institution

University College London

Country

United Kingdom

ORCID For Submitting Author

0000-0002-6242-1121

Declaration of Conflict of Interest

no conflict of interest

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