Abstract
A stable planar allotrope of MoS2, formed by introducing four- and eight-membered rings into its hexagonal network (H468), is identified to be a narrow direct-band-gap semiconductor by first principle calculations, which is remarkably different from the large band gap semiconductor of conventional MoS2 and also the zero band gap allotrope consisting of four- and eight-membered rings (H48) only. The medium-sized direct band gap indicates that H468 would find applications in nanoelectronics and near-infrared optoelectronic devices. Furthermore, the distinctive simulated scanning tunneling microscope images under positive and negative biases might be a unique characteristic for the experimental identification of such an allotrope of MoS2.
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Authors thank the start-up funding support from Huaiyin Normal University.
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Zhu, L., Zhang, T. Suppressing band gap of MoS2 by the incorporation of four- and eight-membered rings. J Nanopart Res 17, 220 (2015). https://doi.org/10.1007/s11051-015-3030-5
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DOI: https://doi.org/10.1007/s11051-015-3030-5