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Themed collection Charge transfer: experiment, theory and computation

11 items
Editorial

2nd TYC workshop on energy materials

Editorial for the 2nd TYC workshop on energy materials.

Graphical abstract: 2nd TYC workshop on energy materials
Perspective

Towards a dynamical approach to the calculation of the figure of merit of thermoelectric nanoscale devices

Here, we discuss alternative dynamical methods that can go beyond the validity of Landauer's/Onsager's approach for electronic transport. They can be used to validate the predictions of Landauer's/Onsager's approach and to investigate systems for which this approach has been shown to be unsatisfactory.

Graphical abstract: Towards a dynamical approach to the calculation of the figure of merit of thermoelectric nanoscale devices
Paper

Sub-bandgap absorption in organic solar cells: experiment and theory

Quantum-chemical calculations allow characterization of some unsettled spectral features in the sub-bandgap absorption.

Graphical abstract: Sub-bandgap absorption in organic solar cells: experiment and theory
Paper

Charge transport improvement employing TiO2 nanotube arrays as front-side illuminated dye-sensitized solar cell photoanodes

TiO2 nanotube arrays-based DSC with high electron lifetime and diffusion length showing a solar conversion efficiency of 7.56%.

Graphical abstract: Charge transport improvement employing TiO2 nanotube arrays as front-side illuminated dye-sensitized solar cell photoanodes
Paper

Constrained density functional theory applied to electron tunnelling between defects in MgO

We assess a periodic plane wave implementation of constrained density functional theory for the description of electron tunnelling in MgO.

Graphical abstract: Constrained density functional theory applied to electron tunnelling between defects in MgO
Paper

A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency

The RASSCF methodology is shown to give near-CASSCF quality electronic structures and excitation energies when applied to freebase and metalloporphyrins.

Graphical abstract: A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency
Paper

Donor and acceptor levels of organic photovoltaic compounds from first principles

Accurate and efficient simulations permit describing the charge-transfer properties of donor–acceptor organic molecules from first principles.

Graphical abstract: Donor and acceptor levels of organic photovoltaic compounds from first principles
Paper

Fluorescence of colloidal PbSe/PbS QDs in NIR luminescent solar concentrators

The absorption cross section as well as the luminescence spectrum of an ensemble of PbSe/PbS core–shell quantum dots with realistic size distribution under resonant NIR excitation are computed based on a k·p model for the electronic structure and a steady-state quantum-kinetic theory for the radiative rates.

Graphical abstract: Fluorescence of colloidal PbSe/PbS QDs in NIR luminescent solar concentrators
Paper

Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations

This paper presents a theoretical investigation of the microscopic mechanisms responsible for heat transport in bulk Si, Ge and SiGe alloys, with the goal of providing insight into design rules for efficient Si-based nanostructured thermoelectric semiconductors.

Graphical abstract: Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations
Paper

High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides

The structural stabilities of binary Mg–X (X = Si, Ge, Sn) and 4d transition metal silicides Mo–Si and Ru–Si are investigated.

Graphical abstract: High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides
Paper

High efficiency dye-sensitized solar cells exploiting sponge-like ZnO nanostructures

DSCs based on sponge-like ZnO photoanodes showing a conversion efficiency of 6.67% and superior transport properties compared with standard TiO2 nanoparticles.

Graphical abstract: High efficiency dye-sensitized solar cells exploiting sponge-like ZnO nanostructures
11 items

About this collection

These articles were submitted following the 2nd TYC Workshop on Charge Transfer, organised by The Thomas Young Centre in June 2012

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