The work theoretically calculated the electronic structure and electrical transport properties of two configurations of single-walled MoS₂ nanotubes: armchair nanotubes (ANTs) and zigzag nanotubes (ZNTs) based on the density functional theory and Boltzmann transport method. ANTs have an indirect one. while ZNTs have a direct bandgap structure. The Seebeck coefficient (S), electrical conductivity (σ) and power factor (S2σ) were calculated as a function of carrier concentration, chemical potential and temperature using the Boltzmann transport method. The calculated power factor (S2σ) indicates that the most promising electronic properties were exhibited by p-type ANTs and n-type ZNTs. The S2σ of narrow bandgap (6, 6) (7, 7) (8, 8) semiconductors reached 4.0 × 10−4, 6.3 × 10−4 and 6.3 × 10−4μWK−2m−1 at room-temperature, respectively. (7, 7) nanotube have a maximum power factor of 3.44 ∗ 10−3μWK−2m−1 at 950 K, and the maximum power factor of ANTs is almost twice that of ZNTs.

中文翻译：

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基于第一原理的MoS2单壁纳米管的电子结构和电输运特性

该工作基于密度泛函理论和玻尔兹曼输运方法从理论上计算了两种配置的单壁MoS _{2纳米管的电子结构和电输运特性：扶手椅纳米管（ANTs）和锯齿形纳米管（ZNTs）。}ANT 有一个间接的。而 ZNT 具有直接的带隙结构。塞贝克系数 (小号), 电导率 (σ)和功率因数（小号2σ)使用玻尔兹曼传输方法计算为载流子浓度，化学势和温度的函数。计算出的功率因数 (小号2σ) 表明最有希望的电子特性是由p-型蚂蚁和n型 ZNT。这小号2σ窄带隙 (6, 6) (7, 7) (8, 8) 半导体达到4.0 × 10-4,6.3 × 10-4和6.3 × 10-4μ周刊-2米-1分别在室温下。(7, 7) 纳米管的最大功率因数为3.44 * 10-3μ周刊-2米-1在 950 K 时，ANTs 的最大功率因数几乎是 ZNTs 的两倍。