Abstract
We performed density functional theory calculations to investigate the electronic structure of armchair MoS2 nanoribbons (AMoS2NRs) with and without passivation. The AMoS2NRs are nonmagnetic semiconductors and there exists a transition from indirect to direct band gap with the increasing of ribbon widths. Their electronic structures are determined by edge states. Edge passivation is an effective way to engineer the band structure of AMoS2NRs because it can vary the edge charge distribution. By choosing passivated groups and controlling passivated patterns, we can also tune the band gap of AMoS2NRs from indirect to direct. As a result, full hydrogen (H) or amidogen (NH2) passivation and partial hydroxyl (OH) passivation can not only tune AMoS2NRs from the indirect to direct band gap semiconductors, but also enhance the stability of the systems. Our interesting findings on indirect–direct band gap tuning may be helpful for engineering the band structure of AMoS2NRs and open the possibility of their application in optoelectronics.
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