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Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes

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Title:Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
Authors:Junkermeier, Chad E.
Paupitz, Ricardo
Keywords:Graphene bilayers
Graphenylene bilayers
Porous bilayers
High-throughput calculations
Date Issued:25 Mar 2019
Citation:Computational Materials Science 164 (2019) 31–38
Abstract:Device fabrication often requires materials that are either reliably conducting, reliably semiconducting, or reliably nonconducting. Bilayer graphene (BLG) changes from a superconductor to a semiconductor (Ohta et al., 2006) depending on it’s stacking, but because it is difficult to control its stacking, it is not a reliable material for device fabrication (Bistritzer and MacDonald, 2011) [4]. Using DFTB+ (Aradi et al., 2007), this work demonstrates that bilayers of graphenylene, net-C, and net-W can be reliably used for device fabrication without knowing the details of their stackings. Bilayers of graphenylene and net-C are semiconducting for all sheer displacements, net-W is conducting for all sheer displacements, while that Type II, like BLG, is conducting or semiconducting depending on the sheer displacement. The method used gives bond lengths, unit cell dimensions, and band dispersion of single-layer graphene that are consistent with previously reported values, it correctly predicts that AB stacking is the ground state of BLG and gives an interlayer separation that is consistent with previous studies. The bond lengths and lattice constants of the other carbon allotropes are consistent with previously published values. In order to calculate the band structures of the bilayer systems, DFTB+ was first used to determined the interlayer separations of the 2-D carbon allotropes under shear displacement.
Description:Post peer-reviewed and pre-final typesetting of a journal article.
Rights:Attribution-NonCommercial-NoDerivs 3.0 United States
Journal:Computational Materials Science
Appears in Collections: Physics

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