We investigate the effect of nitrogen and boron doping on Li diffusion through defected graphene using first principles based density functional theory. While a high energy barrier rules out the possibility of Li- diffusion through the pristine graphene, the barrier reduces with the incorporation of defects. Among the most common defects in pristine graphene, Li diffusion through the divacancy ...

We have investigated the doping of AlxGa1-xN alloys on the basis of density–functional–pseudopotential calculations for native point defects and dopant impurities. We have identified two possible causes for the experimentally observed decrease in n-type conductivity for x\0.4: (1) in the case of doping with oxygen, a DX transition that converts the shallow donor into a deep level; and (2) compe...

Improvement of the electrical and photoelectric characteristics is essential to achieve an advanced performance of field-effect transistors and optoelectronic devices. Here we have developed a doping technique to drastically improve electrical and photoelectric characteristics of single-layered, bi-layered and multi-layered WS2 field-effect transistors (FET). After illuminating with deep ultrav...

Nitrogen doping of graphene can be an efficient way of tuning its pristine electronic properties. Several techniques have been used to introduce nitrogen atoms on graphene layers. The main problem in most of them is the formation of a variety of C-N species that produce different electronic and structural changes on the 2D layer. Here we report on a method to obtain purely substitutional nitrog...

The addition of antibacterial functionality to dental resins presents an opportunity to extend their useful lifetime by reducing secondary caries caused by bacterial recolonization. In this study, the potential efficacy of nitrogen-doped titanium dioxide nanoparticles for this purpose was determined. Nitrogen doping was carried out to extend the ultraviolet absorbance into longer wavelength blu...

While zinc oxide is a promising material for blue and UV solid-state lighting devices, the lack of p-type doping has prevented ZnO from becoming a dominant material for optoelectronic applications. Over the past decade, numerous reports have claimed that nitrogen is a viable ptype dopant in ZnO. However, recent calculations by Lyons, Janotti, and Van de Walle [Appl. Phys. Lett. 95, 252105 (2009...

The role and importance of nanoparticles for interstellar chemistry and beyond is explored within the framework of The Heterogeneous dust Evolution Model for Interstellar Solids (THEMIS), focusing on their active surface chemistry, the effects of nitrogen doping and the natural selection of interesting nanoparticle sub-structures. Nanoparticle-driven chemistry, and in particular the role of int...

The electronic and adsorption properties of graphene can be changed significantly through substitutional doping with nitrogen and nitrogen decoration of vacancies. Here ab initio density functional theory with a dispersion correction was used to investigate the stability, magnetic and adsorption properties of nine defects in graphene, including both nitrogen substitutional doping and nitrogen d...

The charge transport properties of individual, metallic nitrogen doped, single-walled carbon nanotubes are investigated. It is demonstrated that n-type conduction can be achieved by nitrogen doping. Evidence was obtained by appealing to electric-field effect measurements at ambient condition. n-type conduction is attributed to the presence of graphite-type nitrogen. The observed temperature dep...