The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: A first-principles study

Jon M. Azpiroz; Jesus M. Ugalde; Lioz Etgar; Ivan Infante; Filippo De Angelis

doi:10.1039/c4cp04976d

The effect of TiO₂ surface on the electron injection efficiency in PbS quantum dot solar cells: A first-principles study

Jon M. Azpiroz^*
, Jesus M. Ugalde
, Lioz Etgar
, Ivan Infante
, Filippo De Angelis

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Abstract

We present a density functional theory (DFT) study aimed at understanding the injection and recombination processes that occur at the interface between PbS QDs and TiO₂oxide nanoparticles with different morphologies. The calculated injection rates fall in the picosecond timescale in good agreement with the experiments. In addition, our simulations show that the (101) facet of TiO₂more favourably accommodates the QD, resulting in stronger electronic couplings and faster electron injections than the (001) surfaces. Despite this, the (101) slab is also more prone to faster electron recombination with the valence band of the QD, which can lead to overall lower injection efficiencies than the (001) surface.

Original language	English
Pages (from-to)	6076-6086
Number of pages	11
Journal	Physical Chemistry Chemical Physics
Volume	17
Issue number	8
DOIs	https://doi.org/10.1039/c4cp04976d
State	Published - Feb 2015

Bibliographical note

Publisher Copyright:
© the Owner Societies 2015.

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SDG 7 Affordable and Clean Energy

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10.1039/c4cp04976d

Cite this

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abstract = "We present a density functional theory (DFT) study aimed at understanding the injection and recombination processes that occur at the interface between PbS QDs and TiO2oxide nanoparticles with different morphologies. The calculated injection rates fall in the picosecond timescale in good agreement with the experiments. In addition, our simulations show that the (101) facet of TiO2more favourably accommodates the QD, resulting in stronger electronic couplings and faster electron injections than the (001) surfaces. Despite this, the (101) slab is also more prone to faster electron recombination with the valence band of the QD, which can lead to overall lower injection efficiencies than the (001) surface.",

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