Williamson, BAD; Featherstone, TJ; Sathasivam, SS; Swallow, JEN; Shiel, H; Jones, LAH; Smiles, MJ; ... Scanlon, DO; + view all Williamson, BAD; Featherstone, TJ; Sathasivam, SS; Swallow, JEN; Shiel, H; Jones, LAH; Smiles, MJ; Regoutz, A; Lee, T-L; Xia, X; Blackman, C; Thakur, PK; Carmalt, CJ; Parkin, IP; Veal, TD; Scanlon, DO; - view fewer (2020) Resonant Ta Doping for Enhanced Mobility in Transparent Conducting SnO₂. Chemistry of Materials , 32 (5) pp. 1964-1973. 10.1021/acs.chemmater.9b04845.

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Abstract

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 ∼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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