CAJ | 학술논문

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。
채용기우밀도범함이론적제일성원리계산대단층ZnO박막능대결구적응변조공진행료연구。계산결과표명：연착지자형방향적압축응변화부의형방향적랍신응변대박막대극적조공도시선성적，이차대극조공적범위최대；상반지，재연착지자형방향적랍신응변화부의형방향적압축응변적조공하，대극칙정현출비선성적변화。대우쌍축응변적랍신여압축，대극적변화도시비선성적。저충통과불동적응변가재방식래실현대대극불동정도적조공，대ZnO박막재광학화최화등영역적응용구유중요적지도의의。
The effect of strain on the band structure of the ZnO monolayer has been investigated by first-principles 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.