• 文献标题:   Tunable Schottky Barrier and Interfacial Electronic Properties in Graphene/ZnSe Heterostructures
  • 文献类型:   Article
  • 作  者:   XIAO WJ, LIU TY, ZHANG YF, ZHONG Z, ZHANG XW, LUO ZJ, LV B, ZHOU X, ZHANG ZC, LIU XF
  • 作者关键词:   2d heterojunction, schottky barrier height, horizontal vertical strain, bader charge, density function theory
  • 出版物名称:   FRONTIERS IN CHEMISTRY
  • ISSN:   2296-2646
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.3389/fchem.2021.744977
  • 出版年:   2021

▎ 摘  要

With a direct bandgap, two-dimensional (2D) ZnSe is a promising semiconductor material in photoelectric device fields. In this work, based on first-principles methods, we theoretically studied the modulation of the Schottky barrier height (SBH) by applying horizontal and vertical strains on graphene/ZnSe heterojunction. The results show that the inherent electronic properties of graphene and ZnSe monolayers are both well-conserved because of the weak van der Waals (vdW) forces between two sublayers. Under horizontal strain condition, the n(p)-type SBH decreases from 0.56 (1.62) eV to 0.21 (0.78) eV. By changing the interlayer distance in the range of 2.8 angstrom to 4.4 angstrom, the n(p)-type SBH decreases (increases) from 0.88 (0.98) eV to 0.21 (1.76) eV. These findings prove the SBH of the heterojunction to be tuned effectively, which is of great significance to optoelectronic devices, especially in graphene/ZnSe-based nano-electronic and optoelectronic devices.