On the possibility of p-type doping in barium stannate

Joe Willis; Kieran B. Spooner; David O. Scanlon

doi:10.1063/5.0170552

On the possibility of p-type doping in barium stannate

Joe Willis, Kieran B. Spooner, David O. Scanlon^*

^*Corresponding author for this work

Chemistry

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Abstract

The combination of optical transparency and bipolar dopability in a single material would revolutionize modern opto-electronics. Of the materials known to be both p- and n-type dopable (such as SnO and CuInO₂), none can satisfy the requirements for both p- and n-type transparent conducting applications. In the present work, perovskite BaSnO₃ is investigated as a candidate material: its n-type properties are well characterized, with La-doping yielding degenerate conductivity and record electron mobility, while it has been suggested on a handful of occasions to be p-type dopable. Herein, group 1 metals Li, Na, and K and group 13 metals Al, Ga, and In are assessed as p-type acceptor defects in BaSnO₃ using a hybrid density functional theory. It is found that while K and In can induce hole concentrations up to 10¹⁶ cm⁻³⁠, the low energy oxygen vacancy pins the Fermi level in the bandgap and ultimately prevents metallic p-type conductivity being achieved in BaSnO₃. Nevertheless, the predicted hole concentrations exceed experimentally reported values for K-doped BaSnO₃, suggesting that the performance of a transparent p–n homo-junction made from this material could be significantly improved.

Original language	English
Article number	162103
Number of pages	8
Journal	Applied Physics Letters
Volume	123
Issue number	16
DOIs	https://doi.org/10.1063/5.0170552
Publication status	Published - 19 Oct 2023

Bibliographical note

Acknowledgments:
J.W. acknowledges fruitful discussions with Dr Benjamin A. D. Williamson. J.W. and D.O.S. acknowledge Diamond Light Source Ltd for co-sponsorship of an EngD studentship on the EPSRC Centre for Doctoral Training in Molecular Modelling and Materials Science (No. EP/L015862/1). D.O.S. acknowledges support for EPSRC Grant No. EP/N01572X/1. This work used the ARCHER and 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 EPSRC (Nos. EP/ L000202, EP/R029431, and EP/T022213). We are grateful to the UK Materials and Molecular Modelling Hub for computational resources (Thomas and Young), which is partially funded by EPSRC (Nos. EP/P020194/1 and EP/T022213/1). The authors acknowledge the use of the UCL Myriad, Kathleen, and Thomas High Performance Computing Facilities (Myriad@UCL, Kathleen@UCL, Thomas@UCL), and associated support services, in the completion of this work.

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title = "On the possibility of p-type doping in barium stannate",

abstract = "The combination of optical transparency and bipolar dopability in a single material would revolutionize modern opto-electronics. Of the materials known to be both p- and n-type dopable (such as SnO and CuInO2), none can satisfy the requirements for both p- and n-type transparent conducting applications. In the present work, perovskite BaSnO3 is investigated as a candidate material: its n-type properties are well characterized, with La-doping yielding degenerate conductivity and record electron mobility, while it has been suggested on a handful of occasions to be p-type dopable. Herein, group 1 metals Li, Na, and K and group 13 metals Al, Ga, and In are assessed as p-type acceptor defects in BaSnO3 using a hybrid density functional theory. It is found that while K and In can induce hole concentrations up to 1016 cm−3⁠, the low energy oxygen vacancy pins the Fermi level in the bandgap and ultimately prevents metallic p-type conductivity being achieved in BaSnO3. Nevertheless, the predicted hole concentrations exceed experimentally reported values for K-doped BaSnO3, suggesting that the performance of a transparent p–n homo-junction made from this material could be significantly improved.",

author = "Joe Willis and Spooner, \{Kieran B.\} and Scanlon, \{David O.\}",

note = "Acknowledgments: J.W. acknowledges fruitful discussions with Dr Benjamin A. D. Williamson. J.W. and D.O.S. acknowledge Diamond Light Source Ltd for co-sponsorship of an EngD studentship on the EPSRC Centre for Doctoral Training in Molecular Modelling and Materials Science (No. EP/L015862/1). D.O.S. acknowledges support for EPSRC Grant No. EP/N01572X/1. This work used the ARCHER and 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 EPSRC (Nos. EP/ L000202, EP/R029431, and EP/T022213). We are grateful to the UK Materials and Molecular Modelling Hub for computational resources (Thomas and Young), which is partially funded by EPSRC (Nos. EP/P020194/1 and EP/T022213/1). The authors acknowledge the use of the UCL Myriad, Kathleen, and Thomas High Performance Computing Facilities (Myriad@UCL, Kathleen@UCL, Thomas@UCL), and associated support services, in the completion of this work. ",

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N2 - The combination of optical transparency and bipolar dopability in a single material would revolutionize modern opto-electronics. Of the materials known to be both p- and n-type dopable (such as SnO and CuInO2), none can satisfy the requirements for both p- and n-type transparent conducting applications. In the present work, perovskite BaSnO3 is investigated as a candidate material: its n-type properties are well characterized, with La-doping yielding degenerate conductivity and record electron mobility, while it has been suggested on a handful of occasions to be p-type dopable. Herein, group 1 metals Li, Na, and K and group 13 metals Al, Ga, and In are assessed as p-type acceptor defects in BaSnO3 using a hybrid density functional theory. It is found that while K and In can induce hole concentrations up to 1016 cm−3⁠, the low energy oxygen vacancy pins the Fermi level in the bandgap and ultimately prevents metallic p-type conductivity being achieved in BaSnO3. Nevertheless, the predicted hole concentrations exceed experimentally reported values for K-doped BaSnO3, suggesting that the performance of a transparent p–n homo-junction made from this material could be significantly improved.

AB - The combination of optical transparency and bipolar dopability in a single material would revolutionize modern opto-electronics. Of the materials known to be both p- and n-type dopable (such as SnO and CuInO2), none can satisfy the requirements for both p- and n-type transparent conducting applications. In the present work, perovskite BaSnO3 is investigated as a candidate material: its n-type properties are well characterized, with La-doping yielding degenerate conductivity and record electron mobility, while it has been suggested on a handful of occasions to be p-type dopable. Herein, group 1 metals Li, Na, and K and group 13 metals Al, Ga, and In are assessed as p-type acceptor defects in BaSnO3 using a hybrid density functional theory. It is found that while K and In can induce hole concentrations up to 1016 cm−3⁠, the low energy oxygen vacancy pins the Fermi level in the bandgap and ultimately prevents metallic p-type conductivity being achieved in BaSnO3. Nevertheless, the predicted hole concentrations exceed experimentally reported values for K-doped BaSnO3, suggesting that the performance of a transparent p–n homo-junction made from this material could be significantly improved.

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JO - Applied Physics Letters

JF - Applied Physics Letters

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ER -

On the possibility of p-type doping in barium stannate

Abstract

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