Structural stability and electronic properties of carbon-boron nitride compounds

Departamento de Física, Universidade Estadual de Feira de Santana km-03, Br-116 Norte, 44031-460, Feira de Santana, BA, Brazil

Received: 10 January 2006
Accepted: 2 May 2006

Abstract

First-principles calculations have been used to investigate the structural and electronic properties of boron ternary graphite-like monolayers (BCN), using pseudopotential method within density functional theory. Particular emphasis was focused on the effect of composition and atomic arrangement on the structural stability and electronic properties in a 32-atom unit cell. The analysis of the band structures, density of states, total and formation energies reveal that: i) the B₃N₃C₂ graphite-like monolayers have the lowest formation energy among many BC₂N monolayers because of the smallest number of the B-C and C-N bonds, and ii) depending on the atomic arrangement, the BCN monolayers behave as a semiconductor or metal, with band gap energy ranging from 0 to 2.45. In addition, our calculations confirm that the stable structure of boron ternary monolayers (BCN) is formed by increasing the number of both C-C and B-N bonds, and independent of the unit cell size.