A novel two-dimensional SiO sheet with high-stability,strain tunable electronic structure,and excellent mechanical properties |
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| Affiliation: | 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 |
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| 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. |
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| Keywords: | 2D material SiO sheet first-principles method strain |
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