Computational Density Functional Theory Investigation of Stability and Electronic Structures on Boron Nitride Systems Doped with/without Group IV Elements

Abstract

In this paper, the stability as well as electronic structures of pure and group IV-substituted boron nitride (BN) cluster systems were investigated using Density Functional Theory (DFT) method. The results obtained from the DFT calculations found that the germanium-substituted BN model possessed the highest stability among all the group IV-substituted BN clusters. Although the energy gap values calculated were slightly different for all group IV-substituted single-layered BN clusters, the surface plots of HOMO and LUMO obtained were still the same. For the plots of molecular electrostatic potentials (MEPs), the nitrogen atom located in the middle of the pure BN system  has the most negative electrostatic potentials. In the case of the group IV-substituted BN models, three atoms (i.e., carbon, silicon, and germanium) presented the most reactive sites for nucleophilic attack on the cluster systems. Mulliken atomic charges reported a similar trend as observed in MEPs. In the Mulliken scheme, the nitrogen atom located in the middle of the pure BN system possesses the highest negative charge. While three atoms (i.e., carbon, silicon, and germanium) showed the highest negative charges in the group IV-substituted BN model clusters.