基于氢化及O修饰对Gr/BN异质结性质的调控  

Regulation of Gr/BN heterojunction properties based on hydrogenation and interlayer O decoration

作　　者：张国英[1] 孟春雪 张安国[1] ZHANG Guoying;MENG Chunxue;ZHANG Anguo(College of Physical Science and Technology, Shenyang Normal University, Shenyang 110034, China)

机构地区：[1]沈阳师范大学物理科学与技术学院,沈阳110034

出　　处：《沈阳师范大学学报（自然科学版）》2021年第1期29-34,共6页Journal of Shenyang Normal University:Natural Science Edition

基　　金：辽宁省教育厅科学研究经费项目(LZGD2019003)。

摘　　要：采用基于密度泛函理论的第一性原理方法研究了氢化及层间O修饰对石墨烯/BN(Gr/BN)异质结结构稳定性和电子性质的影响。建立了上下表面氢化及层间存在O修饰的石墨烯/氮化硼异质结结构模型,计算了氢化及层间O修饰的异质结的能带结构、态密度及荷转移。研究发现,Gr/BN异质结的性质与石墨烯类似,带隙非常小,无法应用于电子器件。氢化使Gr/BN异质结带隙明显增大,可见氢化对Gr/BN异质结电子性质具有较好的调控作用。层间修饰O后,氢化的Gr/BN的带隙增大到1.744 eV。氢化和O修饰使层间形成离子键(静电作用)、H,O与近邻原子形成共价键和离子键,束缚了石墨烯层自由移动的电子,从而调制了带隙,降低了导电性。总之,将氢化与层间原子修饰相结合,可实现对Gr/BN异质结带隙的调控,这为石墨烯基二维材料的应用提供了一种新的途径。The influence of hydrogenation and O interlayer decoration on the stability and electron properties of graphene/boron nitride(Gr/BN)heterostructure were investigated by first principles calculations based on density functional theory.The structure models of hydrogenated Gr/BN heterostructure with or without O decoration between the layers were established.The energy band structure,density of states and charge transfer of hydrogenated heterostructures with or without O decoration between the layers were calculated.It is found that Gr/BN heterojunction has similar properties to graphene and cannot be applied to electronic devices.Hydrogenation leads to the band gap of Gr/BN heterojunction increasing significantly,which shows that hydrogenation has a better regulation on the electronic properties of Gr/BN heterojunction.After the O interlayer decoration,the band gap increases to 1.744 eV.Hydrogenation and O interlayer decoration make the formation of ionic bonds(electrostatic interaction)between the bilayer of Gr/BN,and also make the covalent bonds and ionic bonds formed between H,O and their neighboring atoms,all these bonds bind electrons from freely moving in the graphene layer,thereby the band gap of Gr/BN is regulated and the conductivity of Gr/BN is reduced.In short,the combination of hydrogenation and interlayer atomic decoration can realize the band gap regulation of the Gr/BN heterojunction,which provides a new way for the application of two dimensional materials based graphene.

关 键 词：石墨烯/BN异质结 第一性原理 氢化及层间修饰 电子性能调控 

分 类 号：O469[理学—凝聚态物理]