Title :
Exploring the electronic properties of relaxed bilayer nitrogen-graphene alloy using density functional theory
Author :
Arafin, M.T. ; Islam, Shariful
Author_Institution :
Dept. of Electr. & Electron. Eng., Bangladesh Univ. of Eng. & Technol., Dhaka, Bangladesh
Abstract :
In this work, a novel bilayer material based on nitrogen-graphene alloy (C3N) 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 C3N-alloy. Interestingly, a relaxed bilayer C3N structure behaves as a metal whereas its monolayer counterpart acts as a semi-conductor.
Keywords :
Newton method; SCF calculations; ab initio calculations; band structure; crystal structure; density functional theory; electronic density of states; graphene; monolayers; nitrogen; quantum theory; BFGS algorithm; Broyden-Fletcher-Goldfarb-Shanno algorithm; C3N; DOS; Hellmann-Feynman theorem; PWscf; band structure; crystal structure; density functional calculation; density functional theory; density-of-state; electronic property; first principle calculation; monolayer C3N-alloy; plane-wave self-consistent field code; quasiNewton optimization algorithm; relaxed bilayer C3N structure; relaxed bilayer nitrogen-graphene alloy material; structural property; Density Functional Study; Graphene; Graphene-Nitrogen Alloy;
Conference_Titel :
Electrical & Computer Engineering (ICECE), 2012 7th International Conference on
Conference_Location :
Dhaka
Print_ISBN :
978-1-4673-1434-3
DOI :
10.1109/ICECE.2012.6471565