• 文献标题:   B-Doping-Enhanced Stability of Phosphorene/Graphene Heterostructures
  • 文献类型:   Article
  • 作  者:   ZHU JJ, GANDI AN, GU M
  • 作者关键词:   chemical bonding, dft calculation, graphene, heterostructure, phosphorene
  • 出版物名称:   ADVANCED THEORY SIMULATIONS
  • ISSN:  
  • 通讯作者地址:   Shenzhen Univ
  • 被引频次:   4
  • DOI:   10.1002/adts.201800176
  • 出版年:   2019

▎ 摘  要

Two-dimensional material heterostructures show large surface area and unusual electronic properties, being used in nanoelectronic devices, energy storage devices, and sensors. Doping can improve stability of the heterostructures. Structural and electronic properties of B-doped phosphorene/graphene heterostructures are studied using first-principles calculations. B doping in phosphorene enhances the interlayer charge transfer from phosphorene to graphene. Importantly, B doping creates strong chemical bonding at the interface, which improves stability of phosphorene/graphene heterostructures. The band gap is opened up to 0.53 eV by B doping.