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Journal of Advanced Ceramics

Article Title

Crystal and electronic structure engineering oftin monoxide by external pressure

Authors

Kun LI, 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
Junjie WANG, 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
Vladislav A. BLATOV, International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072, China;Samara Center for Theoretical Materials Science , Samara State Technical University, Samara 443100, Russia;Samara Center for Theoretical Materials Science , Samara University, Samara 443011, Russia
Yutong GONG, State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, China
Naoto UMEZAWA, Semiconductor R&D Center, Samsung Electronics, Gyeonggi-do 18448, Republic of Korea
Tomofumi TADA, Materials Research Center for Element Strategy, Tokyo Institute of Technology, Kanagawa 226-8503, Japan
Hideo HOSONO, Materials Research Center for Element Strategy, Tokyo Institute of Technology, Kanagawa 226-8503, Japan
Artem R. OGANOV, 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;Skolkovo Institute of Science and Technology, Moscow 143026, Russia;Moscow Institute of Physics and Technology, Dolgoprudny 141700, Russia

Keywords

tin monoxide, van der Waals (vdW), topological relationship, phase transition, band gap

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.

Publisher

Tsinghua University Press

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