Issue 54, 2015

Ab initio strain engineering of graphene: opening bandgaps up to 1 eV

Abstract

We employ electronic structure calculations based on Density Functional Theory (DFT) to strain engineer graphene's bandgap. Specifically, working in the finite deformation setting, we traverse the three-dimensional in-plane strain space to determine states capable of opening significant bandgaps in graphene. We find that biaxial strains comprising of tension in the zigzag direction and compression in the armchair direction are particularly effective at tuning graphene's electronic properties, with resulting bandgaps of up to 1 eV. Notably, we ascertain that a 11% strain in the zigzag direction in combination with −20% in the armchair direction produces a bandgap of approximately 1 eV. We also establish that uniaxial and isotropic biaxial strains of up to ±20% are incapable of opening bandgaps, while shear strains of ±20% can introduce bandgaps of around 0.4 eV.

Graphical abstract: Ab initio strain engineering of graphene: opening bandgaps up to 1 eV

Article information

Article type
Communication
Submitted
25 Feb 2015
Accepted
05 May 2015
First published
07 May 2015

RSC Adv., 2015,5, 43810-43814

Ab initio strain engineering of graphene: opening bandgaps up to 1 eV

N. Kerszberg and P. Suryanarayana, RSC Adv., 2015, 5, 43810 DOI: 10.1039/C5RA03422A

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