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Assembling nanowires from Mo-S clusters and effects of iodine doping on electronic structure

机译：从Mo-S团簇组装纳米线以及碘掺杂对电子结构的影响

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摘要

Using ab initio calculations, we find high stability of octahedral Mo6S8 clusters, which can further be condensed to form Mo3nS3n+2 (n, an integer) nanowires. These linear structures are energetically more favorable compared with other closed-packed polyhedral isomers of Mo-S clusters. The octahedral units in nanowires are stabilized by strong Mo-Mo interactions and p-d hybridization between Mo 4d and S 2p orbitals. There is a free electron-like band that crosses the Fermi energy in infinite nanowires and leads to their metallic character. Iodine doping acts as electron donor and can be used to tailor the electronic conductivity. For Mo12S8I4 nanowires, both electrons and holes are found to contribute to conduction. These nanowires are energetically more favorable than the experimentally obtained Mo12S6I12 nanowires.
机译：使用从头算的方法，我们发现八面体Mo6S8簇具有很高的稳定性，可以进一步凝聚形成Mo3nS3n + 2（n，整数）纳米线。与Mo-S团簇的其他密排多面体异构体相比，这些线性结构在能量上更有利。纳米线中的八面体单元通过强大的Mo-Mo相互作用以及Mo 4d和S 2p轨道之间的p-d杂化而稳定。在无限的纳米线中有一个类似于费米能的自由电子带，并导致其金属特性。碘掺杂充当电子给体，可用于调整电子电导率。对于Mo12S8I4纳米线，发现电子和空穴都有助于传导。这些纳米线在能量上比实验获得的Mo12S6I12纳米线更有利。

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