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Although tin monoxide (SnO) is an interesting compound due to its p-type conductivity, a widespread application of SnO has been limited by its narrow band gap of 0.7 eV. In this work, we theoretically investigate the structural and electronic properties of several SnO phases under high pressures through employing van der Waals (vdW) functionals. Our calculations reveal that a metastable SnO (β-SnO), which possesses space group P21/c and a wide band gap of 1.9 eV, is more stable than α-SnO at pressures higher than 80 GPa. Moreover, a stable (space group P2/c) and a metastable (space group Pnma) phases of SnO appear at pressures higher than 120 GPa. Energy and topological analyses show that P2/c-SnO has a high possibility to directly transform to β-SnO at around 120 GPa. Our work also reveals that β-SnO is a necessary intermediate state between high-pressure phase Pnma-SnO and low-pressure phase α-SnO for the phase transition path Pnma-SnO →β-SnO → α-SnO. Two phase transition analyses indicate that there is a high possibility to synthesize β-SnO under high-pressure conditions and have it remain stable under normal pressure. Finally, our study reveals that the conductive property of β-SnO can be engineered in a low-pressure range (0–9 GPa) through a semiconductor-to-metal transition, while maintaining transparency in the visible light range.


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Crystal and electronic structure engineering oftin monoxide by external pressure

Show Author's information Kun LIa,bJunjie WANGa,b( )Vladislav A. BLATOVb,c,dYutong GONGaNaoto UMEZAWAeTomofumi TADAfHideo HOSONOfArtem R. OGANOVa,b,g,h
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, China
International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072, China
Samara Center for Theoretical Materials Science (SCTMS), Samara State Technical University, Samara 443100, Russia
Samara Center for Theoretical Materials Science (SCTMS), Samara University, Samara 443011, Russia
Semiconductor R&D Center, Samsung Electronics, Gyeonggi-do 18448, Republic of Korea
Materials Research Center for Element Strategy, Tokyo Institute of Technology, Kanagawa 226-8503, Japan
Skolkovo Institute of Science and Technology, Moscow 143026, Russia
Moscow Institute of Physics and Technology, Dolgoprudny 141700, Russia

Abstract

Although tin monoxide (SnO) is an interesting compound due to its p-type conductivity, a widespread application of SnO has been limited by its narrow band gap of 0.7 eV. In this work, we theoretically investigate the structural and electronic properties of several SnO phases under high pressures through employing van der Waals (vdW) functionals. Our calculations reveal that a metastable SnO (β-SnO), which possesses space group P21/c and a wide band gap of 1.9 eV, is more stable than α-SnO at pressures higher than 80 GPa. Moreover, a stable (space group P2/c) and a metastable (space group Pnma) phases of SnO appear at pressures higher than 120 GPa. Energy and topological analyses show that P2/c-SnO has a high possibility to directly transform to β-SnO at around 120 GPa. Our work also reveals that β-SnO is a necessary intermediate state between high-pressure phase Pnma-SnO and low-pressure phase α-SnO for the phase transition path Pnma-SnO →β-SnO → α-SnO. Two phase transition analyses indicate that there is a high possibility to synthesize β-SnO under high-pressure conditions and have it remain stable under normal pressure. Finally, our study reveals that the conductive property of β-SnO can be engineered in a low-pressure range (0–9 GPa) through a semiconductor-to-metal transition, while maintaining transparency in the visible light range.

Keywords:

tin monoxide, van der Waals (vdW), topological relationship, phase transition, band gap
Received: 14 December 2020 Revised: 07 January 2021 Accepted: 08 January 2021 Published: 15 April 2021 Issue date: June 2021
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Publication history

Received: 14 December 2020
Revised: 07 January 2021
Accepted: 08 January 2021
Published: 15 April 2021
Issue date: June 2021

Copyright

© The Author(s) 2021

Acknowledgements

This work is supported by the National Natural Science Foundation of China (Grant No. 51872242) and the Fundamental Research Funds for the Central Universities (Grant No. D5000200142). Vladislav A. BLATOV thanks the Russian Science Foundation (Grant No. 16-13-10158) for support of developing the network topological model. Artem R. OGANOV thanks the Russian Science Foundation (Grant No. 19-72-30043).

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