Effect of Be-doping on the thermodynamic and structural properties of carbon nanosheets

Graphene is one the carbon allotropes with planar structure and aromatic rings. This compound has found many applications in electronic and chemical industries including production of batteries and solar cells. Usually, ghraphene is doped with other elements such as N, B, and Be in order to enhance its performance [1,2]. However, effect of Be-doping on the structural parameters and thermodynamic properties of carbon nanosheets have not been studied.In this work, effect of Be-doping on the thermodynamic and structural properties of planar carbon nanosheets was studied using density functional theory (DFT) method and B3LYP functional. The 6-31+G(d) basis set was employed for all calculations which includes enough polarization and diffuse functions for the C and Be atoms. It was found that Be-doping deforms the structures of carbon nanosheets with 6-10 carbons. As the number of the carbon atoms increases, the Be-doping cannot disturb the nanosheet structure. Comparison of the enthalpies (∆H) and Gibbs energies (∆G) of pristine and Be-doped carbon nanosheets showed that Be-doping reduces the stability of the nanosheets. The results reveals that the Be-doping decreases the ionization energies (IE) of the carbon naosheets; and consequently, enhances its capability to lose electron. This property is of importance in the electronic industries

کلیدواژه ها:

Carbon nanosheet ، Structure ، DFT ، Stability