Electronic Structure and Band Gap Engineering of Two-Dimensional Octagon-Nitrogene
arXiv:1707.03271 · doi:10.1038/s41598-018-19496-7
Abstract
We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no imaginary phonon modes, which indicates that ON is dynamically stable. Using ab initio molecular dynamic simulations, the structure is found to stable up to 100K, and ripples that are similar to that of graphene is formed on the ON sheet. Based on DFT calculation on its band structure, single layer ON is a 2D large-gap semiconductor with a band gap of 4.7eV. Because of inter-layer interaction, stackings can decrease the band gap. Biaxial tensile strain and perpendicular electric field can greatly influence the band structure of ON, in which the gap decreases and eventually closes as the biaxial tensile strain or the perpendicular electric field increases. In other words, both biaxial tensile strain and perpendicular electric field can drive the insulator-to-metal transition, and thus can be used to engineer the band gap of ON. From our results, ON has potential applications in the electronics, semiconductors, optics and spintronics, and so on.
11 pages, 8 figures
References in corpus (10)
- Electric Field Effect in Atomically Thin Carbon Films
- The electronic properties of graphene
- Detection of Individual Gas Molecules Absorbed on Graphene
- Gate-induced insulating state in bilayer graphene devices
- Room Temperature All Semiconducting sub-10nm Graphene Nanoribbon Field-Effect Transistors
- Semiconducting layered blue phosphorus: A computational study
- Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems
- Phase coexistence and metal-insulator transition in few-layer phosphorene: A computational study
- From a normal insulator to a topological insulator in plumbene
- Octagraphene as a Versatile Carbon Atomic Sheet for Novel Nanotubes, Unconventional Fullerenes and Hydrogen Storage