Influence of B, Si, Ge, and As impurities on the electronic properties of graphene quantum dot: A density functional theory study

Abstract

The electronic features of chemically functionalized graphene quantum dots (GQDs) are investigated using density functional theory (DFT). The fabrication of nanoscale devices needs to enhance- the electronic performance of customized GQDs, which is crucial in many applications. GQDs can be used as a model with the molecule C24H12. We investigated the effects of adding metalloid impurities) boron B, silicon Si, germanium Ge, and arsenic As) on the structure and electronic properties of the dots at the B3LYP/6–31 level using the Gaussian 09 program package. The obtained results show efficient adding impurities B, Si, Ge, and As on the structure and electronic properties of GQDs, where it is noted that the energy gap change with -3.085, -12.340, -13.907, and -66.846 %, respectively.These results not only advance our knowledge of the mechanisms behind chemical doping, which may change the electronic features of quantum dots, but they also provide support for the development of nanodevices that have better electronic performance. As observed with As/GQD, it is anticipated that this system, which has the lowest possible chemical hardness values, will function as an effective corrosion inhibitor.

Keywords

• Graphene quantum dots
• Metalloid impurities
• DFT
• Electronic properties
• B3LYP