Study of Electronic and Magnetic Properties of Single Layered Graphene with Vacancy and (-OH) Adsorption by Density Functional Theory Calculation

Abstract

Graphene is one of the most popular two-dimensional materials. However, a zero bandgap character of graphene restricts some nanoelectronics uses. Thus a defect or functional group is generally introduced to create magnetism in graphene Here, we study electronic and magnetic properties of single-layered graphene having a vacancy and hydroxide (-OH) adsorption. The calculation is performed by employing the spin-polarized density functional theory (DFT) method using the Quantum Espresso package. Modeled systems used in the calculation are the 4x4x1 graphene supercell (G), single vacancy graphene (SVG), and SVG with OH adsorption (G-OH). The band gaps calculated from SVG obtained 1.2 eV (spin-up) and 0.7 eV (spin-down), and G-OH obtained 0.8 eV (spin-up) and 1.2 eV (spin-down) after optimized structure. Moreover, the magnetic moment is estimated to be 0.69 μ B per cell and 1.00 μ B per cell for SVG and G-OH, respectively. The result shows that the defect influences electronic and magnetic properties on graphene. The results of this analysis can be used for future research of graphene applications.