How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis
(2014) Chemistry of Materials — Vol. 26, n° 19, p. 5447-5458 (2014)
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- Many technologies require oxides with high electronic conductivity or mobility (e.g., transparent conducting oxides, oxide photovoltaics, or photocatalysis). Using high-throughput ab initio computing, we screen more than 4000 binary and ternary oxides to identify the compounds with the lowest electron effective mass. We identify 74 promising oxides and suggest a few novel potential n-type transparent conducting oxides combining a large band gap to a low effective mass. Our analysis indicates that it is unlikely to find oxides with electron effective masses significantly lower than the current high-mobility binary oxides (e.g., ZnO and In2O3). Using the large data set, we extract chemical rules leading to low electron effective masses in oxides. Main group elements with (n−1)d10ns0np0 cations in the rows 4 and 5 and groups 12−15 of the periodic table (i.e., Zn2+, Ga3+, Ge4+, Cd2+, In3+, Sn4+, and Sb5+) induce the lowest electron effective masses because of their s orbitals hybridizing adequately with oxygen. More surprisingly, oxides containing 3d transition metals in a low oxidation state (e.g., Mn2+) show also competitive effective masses due to the s character of their conduction band.
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Hautier, G., Miglio, A., Waroquiers, D., Rignanese, G.-M., & Gonze, X. (2014). How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis. Chemistry of Materials, 26(19), 5447-5458. https://doi.org/10.1021/cm404079a (Original work published 2014)