• 文献标题:   Width Dependent Electronic Properties of Graphene Nanoribbons: An Ab-Initio Study
  • 文献类型:   Article
  • 作  者:   SRIVASTAVA A, JAIN A, KURCHANIA R, TYAGI N
  • 作者关键词:   graphene nanoribbon, dft, electronic propertie, energy band gap
  • 出版物名称:   JOURNAL OF COMPUTATIONAL THEORETICAL NANOSCIENCE
  • ISSN:   1546-1955 EI 1546-1963
  • 通讯作者地址:   ABV Indian Inst Informat Technol Management
  • 被引频次:   26
  • DOI:   10.1166/jctn.2012.2133
  • 出版年:   2012

▎ 摘  要

We have analyzed the electronic properties of armchair and zigzag shaped graphene nanoribbons (GNRs) using density functional theory based ab-initio approach. The present computation employs the Perdew Zunger (PZ) type parameterized local density approximation (LDA) and revised Perdew Burke Ernzerhof (RPBE) type generalized gradient approximation (GGA) as exchange correlation functional. The calculated electronic band gap and density of states shows a close match with its other theoretical counterparts. In another observation, we have found a non linear variation of GNRs energy bandgap as a function of width.