Structural, Electronic, and Optical Properties of Mono- and Co-Doped Graphene with Ti and Ru

Abstract

Due to its properties, graphene is considered a revolutionary material for the future, and as a two-dimensional material it has received a lot of research attention over the last two decades. For graphene to be used in different technologies such as solar cells, much more work needs to be done to understand its properties and engineer its properties by combining it with other materials such as semiconductors. This research work reports computational investigation of the electronic and optical properties of Ti and Ru mono-doped and co-doped graphene. Geometry optimizations for the electronic and optical properties were performed by first-principles calculations based on density functional theory. Various supercells of graphene were modeled and optimized, and their properties were calculated. The results show that different graphene supercells have different electronic and optical properties. The energy bandgap of pure graphene is zero, and after doping with Ti and Ru it increases to 0.550 eV, and 0.786 eV, respectively. The co-doped graphene bandgap is 0.272 eV. The calculated optical properties showed that doping graphene with Ti and Ru shifts the absorption from the visible to the near-infrared region, and these results open possibilities of using doped graphene as a semiconductor material.