电场和应力作用下氮钝化扶手型氧化锌纳米带的电子结构和磁特性  

Electronic structures and magnetic properties of ZnO nanoribbons with armchair edges passivated by nitrogen under electric field and strains

作　　者：温俊青[1] 余凡 史秋生 杨洋 吴华 冯霞 张建民[3] 韩玉顺 WEN Jun-Qing;YU Fan;SHI Qiu-Sheng;YANG Yang;WU Hua;FENG Xia;ZHANG Jian-Min;HAN Yu-Shun(School of Science,Xi′an Shiyou University,Xi′an 710065,China;School of Mechanical Engineering,Inner Mongolia University of Technology,Hohhot 010051,China;School of Physics and Information Technology,Shaanxi Normal University,Xi′an 710119,China)

机构地区：[1]西安石油大学理学院,西安710065 [2]内蒙古工业大学机械工程学院,呼和浩特010051 [3]陕西师范大学物理学与信息技术学院,西安710119

出　　处：《无机化学学报》2023年第2期211-220,共10页Chinese Journal of Inorganic Chemistry

基　　金：国家自然科学基金(No.21878243);陕西省自然科学基金(No.2023-JC-YB-028,2019JQ-810,20200509);西安石油大学研究生创新和实践能力培养计划项目(No.YCS22111038)资助。

摘　　要：采用密度泛函理论(DFT)方法,在LDA+U水平下详细研究了电场和应力作用下氮钝化扶手型氧化锌纳米带(NA8-ZnONRs)的电子结构和磁特性。对体系的电子结构和磁性进行详细的计算,结果表明:本征扶手型氧化锌纳米带(A8-ZnONRs)是无磁性P型半导体。氮钝化后NA8-ZnONRs具有铁磁金属性,其磁性主要来源于N2p轨道(2.56μ_(B))和O2p轨道(0.69μ_(B))电子的自旋极化,总磁矩为3.21μB。NA8-ZnONRs体系对X方向电场有较强的响应,通过调节X方向电场的幅度,可以有效调节体系的磁矩。在X方向电场作用下体系仍具有铁磁金属性,磁性也主要来源于N2p和O2p轨道电子的自旋极化。施加X方向应力作用后,体系仍表现为铁磁金属性。与NA8-ZnONRs纳米带磁矩相比,体系的总磁矩均发生了较大幅度的增长,表明体系对应力作用具有较明显的相应。但随着应力幅度的调节,总磁矩的变化较平坦。表明施加应力可以有效调节体系的磁矩,但在较小应力范围内,体系对应力变化的相应不明显。The electronic and magnetic properties of nitrogen-passivated ZnO nanoribbons with armchair edges(NA8-ZnONRs)under electric field and strains were studied by density functional theory(DFT)at LDA+U level.Through the detailed calculation of the structures,electronic structures,and magnetism of the system,the results show that the pure ZnO nanoribbons with armchair edges(A8-ZnONRs)are a non-magnetic P-type semiconductor.NA8-ZnONRs have ferromagnetic metal characteristics.Its magnetism mainly comes from the spin polarization of N2p orbit(2.56μ_(B))and O2p orbit(0.69μ_(B)),and the total magnetic moment is 3.21μB.NA8-ZnONRs system has a strong response to X-axis electric field.By adjusting the amplitude of the X-axis electric field,the magnetic moments of the system can be effectively adjusted.Under the action of X-axis electric field,the system still has ferromagnetic metallicity,and the magnetism mainly comes from the spin polarization of N2p orbit and O2p orbit.After applying X-axis strains,the system still has ferromagnetic metallicity.Compared with the intrinsic magnetic moment of NA8-ZnONRs nanoribbons,the total magnetic moments of the system increase significantly,indicating that the system has an obvious corresponding effect on the strains.With the adjustment of strain amplitude,the change of total magnetic moment is flat.The results show that the application of strains can effectively adjust the magnetic moments of the system.However,the corresponding magnetic moments of the system to the strains change is not obvious in a small strain range.

关 键 词：密度泛函理论 扶手型氧化锌纳米带 电子结构 磁特性 自旋极化 

分 类 号：O649.4[理学—物理化学]