Ab Initio Study on a Novel Photocatalyst: Functionalized Graphitic Carbon Nitride Nanotube

Abstract

A novel nanomaterial, graphitic carbon nitride nano-tube, was designed and studied for its application to photocatalyst by first-principles calculations. This nanomaterial is semiconducting with size-dependent bandgap and stable in an extreme environment. Most interestingly, its electronic structure with adjustable bandgap can be easily modified by functionalizing with metal atoms. The calculated electronic and optical properties of functionalized nanotube evidence the narrowed bandgap and optical gap, and enhanced mobility, satisfying basic prerequisites as a new class of high efficiency photocatalysts for water splitting and other avenues of solar energy utilization. The functionalized nanotubes may enable efficient solar energy conversion in a variety of industrial and environmental applications.