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Bo Wang

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Proceedings Article | 2 January 2018 Paper

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

B. Wang, R. Patterson, W. Chen, Z. Zhang, J. Yang, S. Huang, S. Shrestha, G. Conibeer

Proceedings Volume 10456, 104565R (2018) https://doi.org/10.1117/12.2283318

KEYWORDS: Chemical species, Lead, Iodine, Electron transport, Scattering, Quantum dots, Selenium, Photovoltaics, Electrodes, Nanocrystals

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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.

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