2nd TYC workshop on energy materials
Editorial for the 2nd TYC workshop on energy materials.
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.
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.
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%.
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.
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.
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.
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.
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.
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.
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.
About this collection
These articles were submitted following the 2nd TYC Workshop on Charge Transfer, organised by The Thomas Young Centre in June 2012