• 文献标题:   Novel Van Der Waals Heterostructures Based on Borophene, Graphene-like GaN and ZnO for Nanoelectronics: A First Principles Study
  • 文献类型:   Article
  • 作  者:   SLEPCHENKOV MM, KOLOSOV DA, GLUKHOVA OE
  • 作者关键词:   van der waals heterostructure, first principles calculation, density functional theory, triangulated borophene, graphenelike gallium nitride, zinc oxide, band structure, density of state, currentvoltage curve
  • 出版物名称:   MATERIALS
  • ISSN:  
  • 通讯作者地址:  
  • 被引频次:   2
  • DOI:   10.3390/ma15124084
  • 出版年:   2022

▎ 摘  要

At present, the combination of 2D materials of different types of conductivity in the form of van der Waals heterostructures is an effective approach to designing electronic devices with desired characteristics. In this paper, we design novel van der Waals heterostructures by combing buckled triangular borophene (tr-B) and graphene-like gallium nitride (GaN) monolayers, and tr-B and zinc oxide (ZnO) monolayers together. Using ab initio methods, we theoretically predict the structural, electronic, and electrically conductive properties of tr-B/GaN and tr-B/ZnO van der Waals heterostructures. It is shown that the proposed atomic configurations of tr-B/GaN and tr-B/ZnO heterostructures are energetically stable and are characterized by a gapless band structure in contrast to the semiconductor character of GaN and ZnO monolayers. We find the phenomenon of charge transfer from tr-B to GaN and ZnO monolayers, which predetermines the key role of borophene in the formation of the features of the electronic structure of tr-B/GaN and tr-B/ZnO van der Waals heterostructures. The results of the calculation of the current-voltage (I-V) curves reveal that tr-B/GaN and tr-B/ZnO van der Waals heterostructures are characterized by the phenomenon of current anisotropy: the current along the zigzag edge of the ZnO/GaN monolayers is five times greater than along the armchair edge of these monolayers. Moreover, the heterostructures show good stability of current to temperature change at small voltage. These findings demonstrate that r-B/GaN and tr-B/ZnO vdW heterostructures are promising candidates for creating the element base of nanoelectronic devices, in particular, a conducting channel in field-effect transistors.