Computational Investigation of the Electro-Optical and Thermal Characteristics of Ga Doped Graphene Molecule Structures

This work is based on the density function theory (DFT) and time-dependent density function theory methods (TD-DFT) to investigate the density of states (DOS), FT-IR spectra, electro-optical and thermal, properties of Ga-doped Graphene molecule (GM). The Graphene molecule structure is found to be exhibiting semiconductor activity in a pure state with a wide band gap of 3.92301 eV. The defect of Graphene molecule with Ga has been demonstrated to depress the band gap values of GM structure significantly as a result of calculations. The electronic characteristics of graphene in its ground state and low-lying excited states may change based on the structural characteristics of Ga impurity in the GM structure. The results indicate that the electrical characteristics of GM are influenced by the geometrical distribution of Ga impurities in the GM structure. The consequences of Ga impurity are discussed for both GM ground and excited electronic states of GM are explored.