Our fourth publication of 2018 “BCN hybrid graphenylene: stability and electronic properties” has just been published in RSC Advances, a publication of the Royal Society of Chemistry.
With the ever growing interest in 2D materials, we decided to investigate atomic monolayers of B, C, and N atoms arranged in the pattern carbon allotrope graphenylene. We combined density functional theory (DFT) calculations and molecular dynamics (MD) simulations to study the structural stability and electronic properties of twenty structures with varied atomic arrangements and stoichiometries, which we call B_xC_yN_z hybrid graphenylenes. We calculated the formation energy for each arrangement, and found a decrease as the number of B–C and N–C bonds decreases. We also found that the structure with minimum energy has stoichiometry B2CN and an atomic arrangement with BN and C stripes connected along the zigzag direction. All investigated structures were found to be semiconductors, with band gaps ranging from 0.14 to 1.65 eV. Finally, due to the presence of pores of varied sizes and shapes, we believe that these structures might be suited for molecular sieve applications.
This work is a collaboration with postdocs Aliliane Freitas and Raphael M. Tromer, and colleagues Leonardo D. Machado, Claudionor G. Bezerra and Sergio Azevedo. Computational support was provided by our local supercomputing center NPAD.