Engineering polar discontinuities in honeycomb lattices
arXiv:1412.2471 · doi:10.1038/ncomms6157
Abstract
Unprecedented and fascinating phenomena have been recently observed at oxide interfaces between centrosymmetric cubic materials, such as LaAlO and SrTiO, where a polar discontinuity across the boundary gives rise to polarization charges and electric fields that drive a metal-insulator transition, with the appearance of free carriers at the interface. Two-dimensional analogues of these systems are possible, and honeycomb lattices could offer a fertile playground, thanks to their versatility and the extensive on-going experimental efforts in graphene and related materials. Here we suggest different realistic pathways to engineer polar discontinuities across interfaces between honeycomb lattices, and support these suggestions with extensive first-principles calculations. Two broad approaches are discussed, that are based on (i) nanoribbons, where a polar discontinuity against the vacuum emerges, and (ii) selective functionalizations, where covalent ligands are used to engineer polar discontinuities by selective or total functionalization of the parent system. All the cases considered have the potential to deliver innovative applications in ultra-thin and flexible solar-energy devices and in micro- and nano-electronics.
12+epsilon pages, 6 figures
References in corpus (11)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Control of graphene's properties by reversible hydrogenation
- Graphane: a two-dimensional hydrocarbon
- Magnetic effects at the interface between nonmagnetic oxides
- Fluorographene: Two Dimensional Counterpart of Teflon
- Bulk Topological Invariants in Noninteracting Point Group Symmetric Insulators
- Mono- and Bilayer WS2 Light-Emitting Transistors
- Dense network of one-dimensional mid-gap metallic modes in monolayer MoSe2 and their spatial undulations
- Experimentally Engineering the Edge Termination of Graphene Nanoribbons
- The third conformer of graphane: A first principles DFT based study
- Electronic and Structural Analysis of a Stable Hydrogenated BN sheet (BHNH): A First Principles Based Approach