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An Enhanced Thermoelectric Property of 1-D Silicon Atomic Wire: An Ab-Initio Study

机译：一维硅原子线的增强热电性能：从头算研究

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The band structure calculation was performed using the Full Potential Linearized Augmented Plane Wave Method (FP-LAPW) within a frame work of Density Functional Theory (DFT). We have observed a band gap in cubic bulk Silicon where as a Silicon atomic chain shows a Dirac cone like features along the ?-symmetry, ~3.0 eV above Fermi energy (EF). An indirect band gap of about 1.16 eV is observed in case of bulk Si crystal. The narrow band gap has been shifted in case of Si-atomic wire to the conduction region. The shifted band gap in Si-nano structure indicates the semi-metal type behaviour, thereby increasing its electrical conductivity. The Boltzmann semi-classical transport theory is used to calculate the thermoelectric properties. The ZT value of Si atomic chain is ~1.55 at 120 K, which is higher than the experimental value, 1.2.
机译：使用全能线性化增强平面波方法（FP-LAPW）在密度泛函理论（DFT）的框架内执行能带结构计算。我们已经观察到立方块体硅中的带隙，其中硅原子链沿d对称性表现出狄拉克锥状特征，比费米能量（EF）高约3.0 eV。在块状Si晶体的情况下，观察到约1.16eV的间接带隙。在硅原子线的情况下，窄带隙已移至导电区域。 Si-纳米结构中的带隙偏移表明了半金属型行为，从而提高了其电导率。玻尔兹曼半经典输运理论用于计算热电性质。 Si原子链在120 K时的ZT值为〜1.55，高于实验值1.2。

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