Williamson Benjamin A D, Featherstone Thomas J, Sathasivam Sanjayan S, Swallow Jack E N, Shiel Huw, Jones Leanne A H, Smiles Matthew J, Regoutz Anna, Lee Tien-Lin, Xia Xueming, Blackman Christopher, Thakur Pardeep K, Carmalt Claire J, Parkin Ivan P, Veal Tim D, Scanlon David O
Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom.
Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, United Kingdom.
Chem Mater. 2020 Mar 10;32(5):1964-1973. doi: 10.1021/acs.chemmater.9b04845. Epub 2020 Feb 18.
Transparent conducting oxides (TCOs) are ubiquitous in modern consumer electronics. SnO is an earth abundant, cheaper alternative to InO as a TCO. However, its performance in terms of mobilities and conductivities lags behind that of InO. On the basis of the recent discovery of mobility and conductivity enhancements in InO 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 SnO-based TCOs. We demonstrate that Ta is the optimal dopant for high performance SnO, as it is a resonant dopant which is readily incorporated into SnO with the Ta 5d states sitting ∼1.4 eV above the conduction band minimum. Experimentally, the band edge electron effective mass of Ta doped SnO was shown to be 0.23 , compared to 0.29 seen with conventional Sb doping, explaining its ability to yield higher mobilities and conductivities.
透明导电氧化物（TCOs）在现代消费电子产品中无处不在。作为一种TCO，SnO是一种储量丰富、成本更低的替代InO的材料。然而，其在迁移率和电导率方面的性能落后于InO。基于最近在InO中通过共振掺杂剂实现迁移率和电导率增强的发现，我们结合了最先进的混合密度泛函理论计算、高分辨率光电子能谱和半导体统计建模，以了解哪种是使基于SnO的TCO性能最大化的最佳掺杂剂。我们证明Ta是高性能SnO的最佳掺杂剂，因为它是一种共振掺杂剂，很容易掺入SnO中，其Ta 5d态位于导带最小值上方约1.4 eV处。实验表明，与传统Sb掺杂时的0.29相比，Ta掺杂SnO的带边电子有效质量为0.23，这解释了其产生更高迁移率和电导率的能力。
