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Structural, electronic, and transport properties of Co-, Cr-, and Fe-doped functionalized armchair MoS2 nanoribbons

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.