Exploring the electronic properties of relaxed bilayer nitrogen-graphene alloy using density functional theory

Abstract

In this work, a novel bilayer material based on nitrogen-graphene alloy (C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> N) has been proposed. The structural and electronic properties of this bilayer system have been studied using first principle calculations. The crystal structure of this material is first calculated using the Hellmann-Feynman theorem with a Broyden-Fletcher-Goldfarb-Shanno (BFGS) quasi-Newton optimization algorithm. Next, using plane-wave self-consistent field (PWscf) codes, the band structure and the density-of-states (DOS) of the alloy have been computed. From these density functional calculations, it has been found that, the electronic and structural properties of this system are substantially different from the monolayer C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> N-alloy. Interestingly, a relaxed bilayer C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> N structure behaves as a metal whereas its monolayer counterpart acts as a semi-conductor.