Chemical Physics Letters, Vol.706, 641-646, 2018
Band edge optical properties of defected MoS2 nanotubes
Using time dependent density functional theory (TDDFT) calculations, we investigate the impact of atomic defects on the band edge optical properties of MoS2 nanotubes. Our findings demonstrate the sensitivity of the optical properties of MoS2 nanotube to the details of the defect type. Transition density plot corresponding to the principal peak in the absorption spectrum allowed us to understand the differences in the band edge optical excitation of defected MoS2 nanotubes with respect to the pristine MoS2 nanotube. We found that pristine MoS2 nanotube supports collective plasmon-like excitation and this excitation can be strongly spatially localized depending on the defect type. More precisely, mono-carbon atom defect and/or sulfur vacancy defects favour strong degree of localization near the defected region. While in contrast, in the case of mono-silicon atom defect and/or molybdenum vacancy defects, the collective plasmon-like excitation of the MoS2 nanotube is only marginally affected. The strong degree of localization in combination with the entrance of in-gap states in the case of mono-carbon atom defect and/or sulfur vacancy defects could have wide implications in the field of transition metal dichalcogenides based nanodevices. (C) 2018 Elsevier B.V. All rights reserved.