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

Ke Li, Joe Willis, Seán R. Kavanagh, David O. Scanlon^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Journal	Chemistry of Materials
Early online date	11 Mar 2024
DOIs	https://doi.org/10.1021/acs.chemmater.3c03257
Publication status	E-pub ahead of print - 11 Mar 2024

Bibliographical note

Acknowledgements

K.L. acknowledges the insightful discussion with Katarina Brlec and Adair Nicolson about the defect calculations. S.R.K. acknowledges the EPSRC Centre for Doctoral Training in the Advanced Characterisation of Materials (EP/S023259/1) for a PhD studentship. The PRAETORIAN project was funded by UK Research and Innovation (UKRI) under the UK government’s Horizon Europe funding guarantee (EP/Y019504/1). This work used the ARCHER2 UK National Supercomputing Service (https://www.archer2.ac.uk) via our membership of the UK’s HEC Materials Chemistry Consortium, which is funded by the EPSRC (EP/L000202, EP/R029431, and EP/T022213) and the UK Materials and Molecular Modelling (MMM) Hub (Young EP/T022213). The UCL Thomas, Kathleen, and Myriad HPC Facilities (Thomas@UCL, Kathleen@UCL, and Myriad@UCL) and the University of Birmingham’s BlueBEAR HPC service were also used in the completion of this work.

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https://pubs.acs.org/doi/10.1021/acs.chemmater.3c03257

Cite this

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

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.",

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note = "Acknowledgements K.L. acknowledges the insightful discussion with Katarina Brlec and Adair Nicolson about the defect calculations. S.R.K. acknowledges the EPSRC Centre for Doctoral Training in the Advanced Characterisation of Materials (EP/S023259/1) for a PhD studentship. The PRAETORIAN project was funded by UK Research and Innovation (UKRI) under the UK government{\textquoteright}s Horizon Europe funding guarantee (EP/Y019504/1). This work used the ARCHER2 UK National Supercomputing Service (https://www.archer2.ac.uk) via our membership of the UK{\textquoteright}s HEC Materials Chemistry Consortium, which is funded by the EPSRC (EP/L000202, EP/R029431, and EP/T022213) and the UK Materials and Molecular Modelling (MMM) Hub (Young EP/T022213). The UCL Thomas, Kathleen, and Myriad HPC Facilities (Thomas@UCL, Kathleen@UCL, and Myriad@UCL) and the University of Birmingham{\textquoteright}s BlueBEAR HPC service were also used in the completion of this work.",

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

Abstract

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