Computational Prediction of an Antimony-Based n-Type Transparent Conducting Oxide: F-Doped Sb2O5

Ke Li; Joe Willis; Seán R Kavanagh; David O Scanlon

doi:10.1021/acs.chemmater.3c03257

Computational Prediction of an Antimony-Based n-Type Transparent Conducting Oxide: F-Doped Sb₂O₅

Chem Mater. 2024 Mar 11;36(6):2907-2916. doi: 10.1021/acs.chemmater.3c03257. eCollection 2024 Mar 26.

Authors

Ke Li^{1

2}, Joe Willis^{1

2}, Seán R Kavanagh^{2

3}, David O Scanlon⁴

Affiliations

¹ Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.
² Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, U.K.
³ Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, U.K.
⁴ School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K.

Abstract

Transparent conducting oxides (TCOs) possess a unique combination of optical transparency and electrical conductivity, making them indispensable in optoelectronic applications. However, their heavy dependence on a small number of established materials limits the range of devices that they can support. The discovery and development of additional wide bandgap oxides that can be doped to exhibit metallic-like conductivity are therefore necessary. In this work, we use hybrid density functional theory to identify a binary Sb(V) system, Sb₂O₅, as a promising TCO with high conductivity and transparency when doped with fluorine. We conducted a full point defect analysis, finding F-doped Sb₂O₅ to exhibit degenerate n-type transparent conducting behavior. The inherently large electron affinity found in antimony oxides also widens their application in organic solar cells. Following our previous work on zinc antimonate, this work provides additional support for designing Sb(V)-based oxides as cost-effective TCOs for a broader range of applications.