Strain-Mediated Modification of Phagraphene Dirac Cones [electronic resource].
- Washington, D.C. : United States. Dept. of Energy. Office of Basic Energy Sciences, 2016. and Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
- Physical Description:
- pages 17,101-17,105 : digital, PDF file
- Additional Creators:
- Argonne National Laboratory, United States. Department of Energy. Office of Basic Energy Sciences, and United States. Department of Energy. Office of Scientific and Technical Information
- Restrictions on Access:
- Free-to-read Unrestricted online access
- We present a first-principles study on the electronic and dynamical properties of phagraphene [Nano Lett., 2015, 15 (9), pp 6182]. This carbon allotrope exhibits a square unit cell, Dirac cones, and robustness against uniaxial deformation. By analyzing the contribution of each carbon atom orbital in the formation of the electronic states, we conclude that only the pz orbitals of eight out of the twenty atoms in the square unit cell are responsible of the formation of the nano-structure Dirac cones. Spatial symmetry breaking of the underlying honeycomb-like network upon shear stress application leads to a band gap opening. The analysis of the phonon spectra demonstrates that the dynamical stability of phagraphene is guaranteed for small distortion angles. Phagraphene is identified here as the first all-C graphitic monolayer with Dirac cones modifiable by a small and realistic physical deformation. The analysis and conclusions of this study can be applied to other monolayered materials exhibiting Dirac cones in square lattices.
- Published through SciTech Connect., 07/07/2016., "128729", Journal of Physical Chemistry. C 120 30 ISSN 1932-7447 AM, and Alejandro Lopez-Bezanilla.
- Funding Information:
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