纳米线
纳米技术
材料科学
化学物理
光电子学
化学
作者
Payman Nayebi,Mohsen Emami-Razavi,Esmaeil Zaminpayma
标识
DOI:10.1021/acs.jpcc.5b10749
摘要
The electronic and optical properties of the CuInSe2 nanowires have been investigated via density functional theory. We have used numerical atomic orbital bases set with local-density approximation. The norm-conserving pseudopotentials of Troullier and Martins have been used. In our calculation we used nanowires in two shapes of hexagonal and triangular with their diameters ranging from 8 to 15 A in the (1–10) growth direction. The geometrical parameters are in good agreement compared with other experimental or theoretical results. We show that for the nanowires there is a significant contraction of the Cu–Se and In–Se bond lengths at the edge of the wires (4.7%); as for the wires at the center, it is 2.6%. Moreover, we have investigated the band structures and atom-projected density of states of the nanowires. These studies confirm that CuInSe2 nanowires are semiconductors with a direct band gap. These studies also show the existence of hybridization between Cu-d with Se-p states in the middle valence su...
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