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首页> 外文期刊>Physica, B. Condensed Matter >First principles study of structural, vibrational and electronic properties of graphene-like MX_2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers
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First principles study of structural, vibrational and electronic properties of graphene-like MX_2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers

机译：石墨烯样MX_2（M = Mo，Nb，W，Ta; X = S，Se，Te）单层结构，振动和电子性质的第一性原理研究

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摘要

Using first principles calculations, we investigate the structural, vibrational and electronic structures of the monolayer graphene-like transition-metal dichalcogenide (MX_2) sheets. We find the lattice parameters and stabilities of the MX_2 sheets are mainly determined by the chalcogen atoms, while the electronic properties depend on the metal atoms. The NbS_2 and TaS_2 sheets have comparable energetic stabilities to the synthesized MoS_2 and WS_2 ones. The molybdenum and tungsten dichalcogenide (MoX_2 and WX_2) sheets have similar lattice parameters, vibrational modes, and electronic structures. These analogies also exist between the niobium and tantalum dichalcogenide (NbX_2 and TaX_2) sheets. However, the NbX_2 and TaX_2 sheets are metals, while the MoX_2 and WX_2 ones are semiconductors with direct-band gaps. When the Nb and Ta atoms are doped into the MoS_2 and WS_2 sheets, a semiconductor-to-metal transition occurs. Comparing to the bulk compounds, these monolayer sheets have similar structural parameters and properties, but their vibrational and electronic properties are varied and have special characteristics. Our results suggest that the graphene-like MX_2 sheets have potential applications in nano-electronics and nano-devices.
机译：使用第一性原理计算，我们研究了单层石墨烯状过渡金属二卤化硅（MX_2）片的结构，振动和电子结构。我们发现MX_2片材的晶格参数和稳定性主要由硫族元素原子决定，而电子性能取决于金属原子。 NbS_2和TaS_2片具有与合成的MoS_2和WS_2片相当的能量稳定性。钼和二硫化钨钨片（MoX_2和WX_2）具有相似的晶格参数，振动模式和电子结构。这些类比也存在于铌和二硫化钽钽（NbX_2和TaX_2）片材之间。但是，NbX_2和TaX_2片是金属，而MoX_2和WX_2片是具有直接带隙的半导体。当将Nb和Ta原子掺杂到MoS_2和WS_2片中时，就会发生半导体到金属的过渡。与本体化合物相比，这些单层片材具有相似的结构参数和性能，但是它们的振动和电子性能是变化的并且具有特殊的特性。我们的结果表明，类似石墨烯的MX_2片材在纳米电子学和纳米器件中具有潜在的应用。

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