应变调控单层氧化锌能带结构的第一性原理研究

采用基于密度泛函理论的第一性原理计算对单层ZnO薄膜能带结构的应变调控进行了研究.计算结果表明:沿着之字形方向的压缩应变和扶椅形方向的拉伸应变对薄膜带隙的调控都是线性的,而且带隙调控的范围最大;相反地,在沿着之字形方向的拉伸应变和扶椅形方向的压缩应变的调控下,带隙则呈现出非线性的变化.对于双轴应变的拉伸与压缩,带隙的变化都是非线性的.这种通过不同的应变加载方式来实现对带隙不同程度的调控,对ZnO薄膜在光学和催化等领域的应用具有重要的指导意义.

First-Principles Study of Effect of Strain on the Band Structure of ZnO Monolayer

The effect of strain on the band structure of the ZnO monolayer has been investigated by firstprinciples calculations based on density functional theory. The results reveal that the band structure of the ZnO monolayer presents different dependences on three types of strain. The band gap linearly and steeply varies under uniaxial zigzag compressive strain and armchair tensile strain, while it shows nonlinear dependence on the other types of strain. Therefore, uniaxial zigzag compressive strain and armchair tensile strain should be the most effective to tune the band gap. This work has significant implications for application of strain to tune the optical and catalytic properties of ZnO nanofilms.