Electronic Properties of Al-, Ga-, and In-Doped Armchair ZnO Nanoribbons

Abstract

Structural and electronic properties of pristine and In, Al, Ga-doped armchair ZnO nanoribbons have been investigated using first-principles DFT+ U approach, which precisely predicts the band gap. All pristine and edge-terminated armchair ZnO nanoribbons are found to be nonmagnetic semiconductors despite of widths. The band gap decreases monotonically when nanoribbon width increases. Established that edge substitution dopant site is more stable than other dopant sites. From the spin dependent density of states and band structure the half-metallic properties in doped ZnO nanoribbons are observed.