|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization
||Opening Electronic Band Gaps in 2D Materials by Deformation Twins
||Dingyi Sun, David Funes Rojas, Mauricio Ponga
|On-Site Speaker (Planned)
In the pursuit to control the electronic properties of 2D materials, a paramount interest has been the manipulation of the band gaps in these materials. Most band gaps in these materials have been primarily dictated by interfacial defects, such as grain boundaries. To introduce systematically-controllable interfaces, we propose the exploitation of twins - a reorientation of the material lattice about a planar discontinuity - in these materials. We use a newly-developed twin framework to kinematically predict novel twin modes in graphene. We then perform a series of atomistic simulations in order to study the energetics of these twin modes, along with their effects on the material band gap and transmission coefficients. Our work opens an avenue to systematically generate novel twin modes in graphene as a means for controlling electronic properties for the advancement of the design of 2D materials, including possible development of phononic metamaterials through twinning.
||Planned: Supplemental Proceedings volume