Geometries and electronic properties of armchair MoS2 nanoribbons with single vacancy defect

The geometries and electronic properties of armchair MoS2 nanoribbons were investigated by the first-principles method based on the density functional theory (DFT). The results show that the Mo atoms at the edge of AMoS2NRs shrink to the center compared with the S atoms, which leads to the hexagonal ring structure distorting. The stability of AMoS2NRs decreases with the vacancy defect increasing. The gaps of AMoS2NRs with vacancy defect are lower than complete AMoS2NRs. The partial density of states at the defective portion decreases, meanwhile, the corresponding band lines sparse. ©, 2015, Chinese Ceramic Society. All right reserved.