Optical, Electronic and Thermal Properties for the Defect of Graphene Molecule with Gallium

This work investigated the electronic, thermal, optical properties, density of states (DOS) and FT-IR spectra of Ga doped Graphene molecule (GM) employing the density function theory (DFT) and time-dependent density function theory methods (TD-DFT).The Graphene molecule structure is found to be  exhibiting semiconductor activity in a pure state with a wide band gap. The electronic properties of grapheme on the ground state and on the low-lying excited states of it structure may change depending on the structural properties of Ga impurity in the GM structure. The defect of Graphene molecule with Ga has been determined as a result of calculations, leading to reduce the band gap values of GM structure significantly. The results indicate to that GM’ electronic properties of depend on the Ga impurity geometrical pattern in the GM structure. The consequences of Ga impurity are discussed for both GM’ ground and excited electronic states of GM are discussed.