The European Physical Journal B ( IF 1.6 ) Pub Date : 2021-01-21 , DOI: 10.1140/epjb/s10051-020-00010-w Xuefei Liu , Zhaocai Zhang , Bing Lv , Zhao Ding , Zijiang Luo
Abstract
Recent years, graphene-based van der Waals (vdW) heterojunction becomes more and more popular in optoelectronics, nanoelectronics, and spintronics device area. Besides, the modulation of Schottky barrier height (SBH) is rather desired to improve the performance of corresponding devices. In the current study, we have focused on the interfacial characteristics and electronic structure of graphene/AlN heterostructure by the first-principles calculations. The results show the intrinsic electronic properties are preserved after graphene and AlN contacting due to the weak interaction between two sublayers. The Bader charge analysis shows that the electrons are transferred from AlN to graphene, leading to graphene as an acceptor while AlN as a donor. Besides, by varying the interlayer distance from 2.5 to 4.3 Å, we found both the n-SBH and p-SBH are significantly tuned. In addition, the optical absorption intensity is enhanced significantly in the graphene/AlN heterojunction. Our findings imply that the SBH is controllable, which is highly desirable in the nano-electronic devices.
Graphic abstract
中文翻译:
垂直应变对石墨烯/ AlN异质结肖特基势垒高度的影响:基于第一性原理的研究
摘要
近年来,基于石墨烯的范德华(vdW)异质结在光电子,纳米电子和自旋电子器件领域变得越来越流行。此外,更希望对肖特基势垒高度(SBH)进行调制以提高相应器件的性能。在当前的研究中,我们通过第一原理计算集中于石墨烯/ AlN异质结构的界面特性和电子结构。结果表明,由于两个子层之间的弱相互作用,石墨烯和AlN接触后保留了固有的电子性能。Bader电荷分析表明,电子从AlN转移到石墨烯,导致石墨烯作为受体,而AlN作为施主。此外,通过将层间距离从2.5更改为4.3Å,我们发现n-SBH和p-SBH都经过了显着调整。另外,在石墨烯/ AlN异质结中光吸收强度显着提高。我们的发现暗示SBH是可控的,这在纳米电子器件中是非常需要的。