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Chin. Phys. B, 2021, Vol. 30(7): 076104    DOI: 10.1088/1674-1056/abf34d

A novel two-dimensional SiO sheet with high-stability, strain tunable electronic structure, and excellent mechanical properties

Shijie Liu(刘世杰)1,2,† and Hui Du(杜慧)1,‡
1 Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, School of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China;
2 State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
Abstract  Using the structure search of particle swarm optimization (PSO) algorithm combined with density functional theory (DFT), we conduct a systematic two-dimensional (2D) material research on the SiO and discover a P2 monolayer structure. The phonon spectrum shows that the 2D P2 is dynamic-stable under ambient pressure. Molecular dynamics simulations show that 2D P2 can still exist stably at a high temperature of 1000 K, indicating that 2D P2 has application potential in high-temperature environments. The intrinsic 2D P2 structure has a quasi-direct band gap of 3.2 eV. The 2D P2 structure can be transformed into a direct band gap semiconductor by appropriate strain, and the band gap can be adjusted to the ideal band gap of 1.2 eV-1.6 eV for photovoltaic materials. These unique properties of the 2D P2 structure make it expected to have potential applications in nanomechanics and nanoelectronics.
Keywords:  2D material      SiO sheet      first-principles method      strain  
Received:  29 January 2021      Revised:  26 March 2021      Accepted manuscript online:  30 March 2021
PACS:  61.46.-w (Structure of nanoscale materials)  
  61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12004102 and 11847094), the China Postdoctoral Science Foundation (Grant No. 2020M670836), and the Open Project of State Key Laboratory of Superhard Materials in Jilin University (Grant No. 201703).
Corresponding Authors:  Shijie Liu, Hui Du     E-mail:;

Cite this article: 

Shijie Liu(刘世杰) and Hui Du(杜慧) A novel two-dimensional SiO sheet with high-stability, strain tunable electronic structure, and excellent mechanical properties 2021 Chin. Phys. B 30 076104

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