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

作　　者：Shijie Liu Hui Du 刘世杰;杜慧(Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications,School of Physics and Engineering,Henan University of Science and Technology,Luoyang 471023,China;State Key Laboratory of Superhard Materials,Jilin University,Changchun 130012,China)

机构地区：[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

出　　处：《Chinese Physics B》2021年第7期382-386,共5页中国物理B（英文版）

基　　金：the National Natural Science Foundation of China(Grant Nos.12004102 and 11847094);the China Postdoctoral Science Foundation(Grant No.2020M670836);the Open Project of State Key Laboratory of Superhard Materials in Jilin University(Grant No.201703)。

摘　　要：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 e V.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 e V–1.6 e V for photovoltaic materials.These unique properties of the 2D P2 structure make it expected to have potential applications in nanomechanics and nanoelectronics.

关 键 词：2D material SiO sheet first-principles method STRAIN 

分 类 号：TP18[自动化与计算机技术—控制理论与控制工程] TB34[自动化与计算机技术—控制科学与工程]