Ab initio calculation of electronic transport properties between PbSe quantum dots facets with halide ligands (Cl, Br, I)

Bo Wang, Robert Patterson*, Weijian Chen, Zhilong Zhang, Jianfeng Yang, Shujuan Huang, Santosh Shrestha, Gavin Conibeer

*Corresponding author for this work

Research output: Contribution to journalConference paperpeer-review

2 Citations (Scopus)

Abstract

The transport properties between PbSe quantum dots (100) facets with three different halide ligands (e.g., chloride, bromide, and iodide) and iodide ligand at (001), (110), (111) facets have been studied using density functional theory (DFT) and non-equilibrium Green's function (NEGF). Quantum conductance between iodide ligand attached surfaces has the highest value due to its extra ligand contribution near Fermi level. However, configurations with bromide and chloride ligands have much higher maximum quantum conductance due to their stronger coupling between surfaces with lower distances. The electrical fields formed between PbSe(110) surfaces attenuates the charge transport whereas between (111) surfaces it improves the transport near fermi level. In spite of the existence of electrical field and lower surface to surface distance, the zero-voltage bias transport between (001) surfaces is stronger. This is possibly understood from the slight increase in the DOS from the Pb s-orbital and Se p-orbital near Fermi level.

Original languageEnglish
Article number08RF01
Pages (from-to)1-6
Number of pages6
JournalJapanese Journal of Applied Physics
Volume57
Issue number8, S3
Early online date23 Jul 2018
DOIs
Publication statusPublished - Aug 2018
Externally publishedYes
EventInternational Photovoltaic Science and Engineering Conference (27th : 2017) - Otsu, Japan
Duration: 12 Nov 201717 Nov 2017
Conference number: 27th

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