ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Tailoring the band gap of α2-graphyne through functionalization with carbene groups: a density functional theory study

Roya Majidi and Timon Rabczuk

Department of Physics, Shahid Rajaee Teacher Training University, Lavizan, Tehran, Iran

E-mail: royamajidi@gmail.com

Received: 3 April 2020  Accepted: 7 May 2020

Abstract:

Similar to graphene, the absence of band gap limits applications of the recently proposed α2-graphyne sheet. We have investigated tuning the energy band of α2-graphyne through functionalization with carbene groups. The effect of carbene group CR₂ (R = Cl, H, CN, CH₃, and NO₂) on the structural and electronic properties of α2-graphyne is studied by density functional theory study. The binding energy, charge transfer, equilibrium geometries, electronic band structures, and density of states of pure and functionalized α2-graphyne sheets are calculated. It is found that the chemical functionalization of α2-graphyne with carbene groups causes the structural deformation and opens the band gap. The energy band gap of α2-graphyne increases by 0.48 eV as the concentration of carbene groups varies. Our results indicate that chemical functionalization is an effective way to tune the electronic properties of α2-graphyne.

Keywords: α2-Graphyne; Carbene group; Chemical functionalization; Energy band gap; Density functional theory

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-020-01195-1

Chemical Papers 74 (10) 3581–3587 (2020)