The structural and Electronic Properties of the Hydrogenated Zigzag GaN Nanoribbons Using Density Functional Theory

The structural and electronic properties of the hydrogenated zigzag GaN nanoribbons with different widths 19.2, 24.85, 30.49 and 36.14 Å corresponding to numbers of the zigzag chain, 3, 5, 7, 9, have been studied. Density functional theory with full potential augmented plane wave approach and the generalized gradient approximation (GGA) are used for exchange-correlation functional. The curves of total and partial density of states and electronic density of the nanoribbons were drawn. These computations show that all of the nanoribbons have semiconducting behavior. Values of energy gap of the nanoribbons are 2.687 eV, 2.304 eV, 2.107 eV and 2.008 eV for the ribbons with 3, 5, 7 and 9 width, respectively. With increasing the width of the nanoribbons, the band gap is decreased. Also, these nanoribbons do not have magnetic property. In addition, in narrower ribbon, the partial density of states shows that the edge atoms have more constitution than that of inner atoms in density of states.