Two-dimensional carbon semiconductor: Density functional theory calculations

2010/03/31 by David J. Appelhans, Zhibin Lin, Mark T. Lusk · 2 citations
Materials Science · Physics and Astronomy · #2D Materials and Applications #Carbon Nanotubes in Composites #Graphene research and applications #cond-mat.mes-hall #cond-mat.mtrl-sci #physics.comp-ph

paper · pdf · doi:10.1103/physrevb.82.073410

published as Physical Review B 82, 073410 (2010) · 4 pages, 5 figures

openalex publication_date 2010/08/24 · arxiv created 2010/09/08 · arxiv updated 2010/09/09 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

We show that patterned defects can be used to disrupt the sublattice symmetry of graphene so as to open up a band gap. This way of modifying graphene's electronic structure does not rely on external agencies, the addition of new elements or special boundaries. The method is used to predict a planar, low energy, graphene allotrope with a band gap of 1.2 eV. This defect engineering also allows semiconducting ribbons of carbon to be fabricated within graphene. Linear arrangements of defects lead to naturally embedded ribbons of the semiconducting material in graphene, offering the prospect of two-dimensional circuit logic composed entirely of carbon.

Citations

• Creation of graphene allotropes using patterned defects
• An all-electron numerical method for solving the local density functional for polyatomic molecules
• Projector augmented-wave method
• Ultrahigh electron mobility in suspended graphene
• Conductance quantization and transport gaps in disordered graphene nanoribbons
• Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
• Gap opening in topological-defect lattices in graphene
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Detection of individual gas molecules adsorbed on graphene
• Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Cited by

• Atomistic simulations of the implantation of low-energy boron and nitrogen ions into graphene
• Embedded ribbons of graphene allotropes: an extended defect perspective