|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||Opening Electronic Band Gaps in 2D Materials by Deformation Twins
||Dingyi Sun, David F. Rojas, Mauricio Ponga
|On-Site Speaker (Planned)
Twinning - a process by which the crystal lattice reorients itself symmetrically across a planar discontinuity - is an important mechanism by which many materials (particularly, hexagonal close-packed) accommodate deformation. As a follow-up to the previously-developed twinning genome, which predicted twinning for a variety of 3D materials, we apply its concepts to 2D materials. We first identify all possible twins. We then perform molecular dynamics simulations, with temperatures ranging from 0K to 1200K, as a means of analyzing the stability of each twin mode. The low-energy twins are selected for further calculation of electronic properties within density functional theory, using a plane wave basis and non-local pseudopotentials. In particular, the band structure and electron transport capabilities are computed. Focusing particularly on graphene, we show that twins can be systematically generated by applying deformations in preferred directions, allowing for manipulation of band gaps to advance the design of 2D materials.
||Definite: None Selected