Atomistic Explanation for Interlayer Charge Transfer
in Metal–Semiconductor Nanocomposites: The Case of Silver and
Anatase
Version 3 2017-10-24, 20:15
Version 2 2017-10-23, 13:10
Version 1 2017-10-23, 13:07
Posted on 2017-10-24 - 20:15
A concerted
theoretical and experimental investigation of the silver/anatase
hybrid nanocomposite, a very promising material for advanced sensing
applications, is presented. We measure its exceptional electrochemical
virtues in terms of current densities and reproducibility, providing
their explanation at the atomic-scale level and demonstrating how
and why silver acts as a positive electrode. Using periodic plane-wave
DFT calculations, we estimate the overall amount of electron transfer
toward the semiconductor side of the interface at equilibrium. Suitably
designed (photo)electrochemical experiments strictly agree, both qualitatively
and quantitatively, with the theoretical charge transfer estimates.
The unique permanent charge separation occurring in the device is
possible because of the favorable synergy of Ag and TiO2, which exploits in a favorable band alignment, while the electron–hole
recombination rate and carrier mobility decrease when electrons cross
the metal–semiconductor interface. Finally, the hybrid material
is proven to be extremely robust against aging, showing complete regeneration,
even after 1 year.
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Liberto, Giovanni Di; Pifferi, Valentina; Presti, Leonardo Lo; Ceotto, Michele; Falciola, Luigi (2017). Atomistic Explanation for Interlayer Charge Transfer
in Metal–Semiconductor Nanocomposites: The Case of Silver and
Anatase. ACS Publications. Collection. https://doi.org/10.1021/acs.jpclett.7b02555
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AUTHORS (5)
GL
Giovanni Di Liberto
VP
Valentina Pifferi
LP
Leonardo Lo Presti
MC
Michele Ceotto
LF
Luigi Falciola