Disorder and Segregation in B−C−N Graphene-Type Layers and Nanotubes: Tuning the Band Gap
- 27 December 2010
- journal article
- Published by American Chemical Society (ACS) in ACS Nano
- Vol. 5 (1), 385-393
- https://doi.org/10.1021/nn101809j
Abstract
We investigate structural and electronic properties of B−C−N (boron−carbon−nitrogen) layers and nanotubes considering the positional disorder of the B, C, and N atoms, using a combination of first principles and simulated annealing calculations. During the annealing process, we find that the atoms segregate into isolated, irregularly shaped graphene islands immersed in BN. We also find that the formation of the carbon islands strongly affects the electronic properties of the materials. For instance, in the case of layers and nanotubes with the same number of B and N atoms, we find that the band gap increases during the simulated annealing. This indicates that, for a given stoichiometry, the electronic and optical properties of B−C−N layers and nanotubes can be tuned by growth kinetics. We also find that the excess of B or N atoms results in large variations in the band gap and work function.This publication has 43 references indexed in Scilit:
- Atom-by-atom structural and chemical analysis by annular dark-field electron microscopyNature, 2010
- Atomic layers of hybridized boron nitride and graphene domainsNature Materials, 2010
- BCN: A Graphene Analogue with Remarkable Adsorptive PropertiesChemistry – A European Journal, 2009
- Direct and large scale electric arc discharge synthesis of boron and nitrogen doped single-walled carbon nanotubes and their electronic propertiesCarbon, 2009
- Multiwall Boron Carbonitride/Carbon Nanotube Junction and Its Rectification BehaviorJournal of the American Chemical Society, 2007
- X-ray Photoelectron Spectroscopy and First Principles Calculation of BCN NanotubesJournal of the American Chemical Society, 2007
- The effects of nitrogen and boron doping on the optical emission and diameters of single-walled carbon nanotubesCarbon, 2006
- Direct Synthesis of B−C−N Single-Walled Nanotubes by Bias-Assisted Hot Filament Chemical Vapor DepositionJournal of the American Chemical Society, 2006
- Porous BCN Nanotubular Fibers: Growth and Spatially Resolved CathodoluminescenceJournal of the American Chemical Society, 2005
- Doping Graphitic and Carbon Nanotube Structures with Boron and NitrogenScience, 1994