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Ab initio calculation of transport properties between PbSe quantum dots facets with iodide ligands

机译:具有碘配体的PbSe量子点小平面之间传输特性的从头算

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摘要

The transport properties between Lead Selenide (PbSe) quantum dots decorated with iodide ligands has been studied using density functional theory (DFT). Quantum conductance at each selected energy levels has been calculated along with total density of states and projected density of states. The DFT calculation is carried on using a grid-based planar augmented wave (GPAW) code incorporated with the linear combination of atomic orbital (LCAO) mode and Perdew Burke Ernzerhof (PBE) exchange-correlation functional. Three iodide ligand attached low index facets including (001), (011), (111) are investigated in this work. P-orbital of iodide ligand majorly contributes to density of state (DOS) at near top valence band resulting a significant quantum conductance, whereas DOS of Pb p-orbital shows minor influence. Various values of quantum conductance observed along different planes are possibly reasoned from a combined effect electrical field over topmost surface and total distance between adjacent facets. Ligands attached to (001) and (011) planes possess similar bond length whereas it is significantly shortened in (111) plane, whereas transport between (011) has an overall low value due to newly formed electric field. On the other hand, (111) plane with a net surface dipole perpendicular to surface layers leading to stronger electron coupling suggests an apparent increase of transport probability. Apart from previously mentioned, the maximum transport energy levels located several eVs (1 ~2 eVs) from the edge of valence band top.
机译:使用密度泛函理论(DFT)研究了用碘化物配体修饰的硒化铅(PbSe)量子点之间的传输性质。已经计算了每个选定能级的量子电导以及状态的总密度和状态的预计密度。 DFT计算是使用结合了原子轨道(LCAO)模式和Perdew Burke Ernzerhof(PBE)交换相关函数的线性组合的基于网格的平面增强波(GPAW)代码进行的。在这项工作中,研究了三个碘化物配体连接的低指数面,包括(001),(011),(111)。碘配体的P轨道主要影响接近最高价带的态密度(DOS),从而产生显着的量子电导,而Pb p轨道的DOS显示出较小的影响。沿不同平面观察到的各种量子电导值可能是由最上方表面上的组合效应电场和相邻小平面之间的总距离得出的。附着在(001)和(011)平面上的配体具有相似的键长,而在(111)平面上显着缩短,而(011)之间的传输由于新形成的电场而总体上具有较低的值。另一方面,(111)平面具有垂直于表面层的净表面偶极子,从而导致更强的电子耦合,表明传输概率明显增加。除了前面提到的,最大传输能级位于价带顶部边缘几个eVs(1〜2 eVs)。

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  • 来源
    《Nanophotonics Australasia 2017》|2017年|104565R.1-104565R.7|共7页
  • 会议地点 Melbourne(AU)
  • 作者单位

    Australian Centre for Advanced Photovoltaics, School of Photovoltaics and Renewable Energy Engineering, University of New South Wales, Sydney, NSW 2052, Australia;

    Australian Centre for Advanced Photovoltaics, School of Photovoltaics and Renewable Energy Engineering, University of New South Wales, Sydney, NSW 2052, Australia;

    Australian Centre for Advanced Photovoltaics, School of Photovoltaics and Renewable Energy Engineering, University of New South Wales, Sydney, NSW 2052, Australia;

    Australian Centre for Advanced Photovoltaics, School of Photovoltaics and Renewable Energy Engineering, University of New South Wales, Sydney, NSW 2052, Australia;

    Australian Centre for Advanced Photovoltaics, School of Photovoltaics and Renewable Energy Engineering, University of New South Wales, Sydney, NSW 2052, Australia;

    Australian Centre for Advanced Photovoltaics, School of Photovoltaics and Renewable Energy Engineering, University of New South Wales, Sydney, NSW 2052, Australia;

    Australian Centre for Advanced Photovoltaics, School of Photovoltaics and Renewable Energy Engineering, University of New South Wales, Sydney, NSW 2052, Australia;

    Australian Centre for Advanced Photovoltaics, School of Photovoltaics and Renewable Energy Engineering, University of New South Wales, Sydney, NSW 2052, Australia;

  • 会议组织
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    DFT; Quantum Conductance; PbSe QDs; Surfaces;

    机译:DFT;量子电导铅硒量子点表面;

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