Journal
CHEMISTRY OF MATERIALS
Volume 32, Issue 5, Pages 1964-1973Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.9b04845
Keywords
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Funding
- Engineering and Physical Sciences Research Council (EPSRC) [EP/N01572X/1, EP/N015800/1]
- EPSRC Centre for Doctoral Training in New and Sustainable Photovoltaics [EP/L01551X/1]
- EPSRC [EP/N509693/1, EP/P020194/1, EP/L000202, EP/R029431]
- EPSRC Doctoral Training Partnership [EP/R513271/1]
- EPSRC [EP/N015800/1, EP/P020194/1, EP/N01572X/1] Funding Source: UKRI
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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 mobilities and conductivities lags behind that of In2O3. On the basis of 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 modeling to understand what is the optimal dopant to maximize 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 similar to 1.4 eV above the conduction band minimum. Experimentally, the band edge electron effective mass of Ta doped SnO2 was shown to be 0.23m(0), compared to 0.29m(0) seen with conventional Sb doping, explaining its ability to yield higher mobilities and conductivities.
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