Abstract
Using density functional theory, the structural, electronic, and transport properties of N, O, and F edge functionalized armchair molybdenum disulfide (AMoS2) nanoribbons (NRs) substituted with Cr, Fe, and Co impurity atoms were investigated. The near edge position of functionalized AMoS2NRs is preferred to substitute the impurity atoms, and all the structures are energetically stable. The bandgap of the structures is dramatically changed with 1% of the impurity metal atoms. In addition, multiple negative differential region phenomena exist with the substitution of these three metal impurities, and the peak to valley ratio of substituted NRs is more than that of unsubstituted nanoribbons.
Highlights
Ever since the emergence of graphene in 2004, 2D materials have been proven to have stable existence in real-life environments and to be prepared via micromechanical cleavage (MMC), paving the way to investigate low-dimensional materials (LDMs).1 In addition to exhibiting many markedly different properties with regard to their bulk counterparts due to edge effects and quantum confinement (QC),2–4 LDMs are reportedly technically used in nanoelectronics.5–18Nanoribbons (NRs) have been widely studied experimentally and theoretically
This study aims to develop a density functional theory (DFT)-based first-principle calculations approach to evaluate the transport and electronic properties of edge-passivated AMoS2NRs substituted by 3d transition metal (TM) atoms
This study has explored the I–V properties of the AMoS2NR– X–X–Im, the results of which suggested the occurrence of negative differential region (NDR) phenomena in the AMoS2NR–X–Y or bare AMoS2NR
Summary
Nanoribbons (NRs) (a quasi-1D 2D material) have been widely studied experimentally and theoretically. Their special structural and electronic properties are highly efficient in potentially implementing novel technologies in biological and chemical sensors, as well as nanoelectronics and optoelectronics.. Their special structural and electronic properties are highly efficient in potentially implementing novel technologies in biological and chemical sensors, as well as nanoelectronics and optoelectronics.21,22 Even though it has only recently emerged and surveyed, much attention has been paid to monolayer (ML) MoS2, thanks to its applicability in 2D nanodevices.. It is geared to the needs of quasi-1D NRs by a hybrid chemical–electrochemical route.30,31 Their edge passivation, geometry, and size affect the associated electronic properties.. Even though it has only recently emerged and surveyed, much attention has been paid to monolayer (ML) MoS2, thanks to its applicability in 2D nanodevices. As a direct bandgap semiconductor (1.8 eV bandgap), ML-MoS2 is synthesizable via lithium–ion intercalation or by Scotch tape. It is geared to the needs of quasi-1D NRs by a hybrid chemical–electrochemical route. Their edge passivation, geometry, and size affect the associated electronic properties. All MoS2 NRs have the same honeycomb structure and exhibit intriguing dimensionality effects.
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