Nanomeghyas

Nanomeghyas

Theoretical investigation of electronic and magnetic properties of graphene nanoribbons using density functional theory

Document Type : Original Article

Authors
tayebeh movlarooy 1
parvin zanganeh 2
1 Faculty of Physics and Nuclear Engineering; Shahrood University of Technology; Shahrood; Iran
2 aculty of Physics and Nuclear Engineering; Shahrood University of Technology; Shahrood; Iran
Abstract
In this article, the electronic, structural and magnetic properties of hydrogenated graphene nanoribbons with zigzag-shaped edges (ZGNR-H) and armchair-shaped edges (AGNR-H) have been investigated using density functional theory (DFT). The spin density of states and band structure have been calculated for ZGNR-H and AGNR-H nanoribbons with different widths. The results show that the electronic and magnetic properties of graphene nanoribbons are strongly dependent on the width of the ribbon and the shape of the edge of the ribbon, which is zigzag or armchair. So that the hydrogenated armchair ribbons are all non-magnetic semiconductors and with the increase in the width of the ribbon, there is a periodic and decreasing bandgap trend. While zigzag hydrogenated graphene nanoribbons with different widths are all magnetic metal and the values of magnetic moment for ZGNR-H nanoribbons increase with increasing of ribbon widths.
Keywords
graphene nanoribbon
density functional theory
magnetic properties
electronic properties
Subjects
 
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  • Receive Date 07 February 2023
  • Revise Date 09 April 2023
  • Accept Date 03 May 2023