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.

中文翻译：

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钴，铬和铁掺杂功能化扶手椅MoS2纳米结构的结构，电子和传输特性

使用密度泛函理论，研究了N，O和F边缘功能化的扶手椅二硫化钼（AMoS ₂）纳米带（NRs）被Cr，Fe和Co杂质原子取代的结构，电子和输运性质。优选用官能化的AMoS ₂ NRs的近边缘位置代替杂质原子，并且所有结构在能量上都是稳定的。1％的杂质金属原子会极大地改变结构的带隙。另外，这三种金属杂质的置换存在多个负的微分区现象，取代的NRs的峰谷比大于未取代的纳米带。