Systematic surface bowing in 2D III-nitride monolayers

Abstract

In this article we report novel composite materials of bucky ball (C₆₀ fullerene) and III-nitrides (BN, AlN, GaN, InN). The experimental feasibility of the novel composite materials is confirmed through negative binding energies and molecular dynamics simulations performed at 500 K. The structural properties of the novel composites are explored through density functional theory. An unusual phenomenon of surface bowing is observed in the 2D structure of the III-nitride monolayers due to the C₆₀ sticking. This surface bowing systematically increases as one proceeds from BN → AlN → GaN → InN. The electron density difference and Hirshfeld charge density analysis show smaller charge transfer during the complexation, which is probably due to weak van der Waal's forces. The presence of van der Waal's forces is also confirmed by the Atom in Molecule analysis, Reduced Density Gradient Technique and Non-covalent Interaction analysis. This work provides a foundation for further theoretical and experimental studies of the novel phenomenon of systematic bowing in the 2D structure of III-nitride monolayers.