Themed collection Charge transfer: experiment, theory and computation

Editorial for the 2nd TYC workshop on energy materials.

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.

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

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

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

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

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

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.

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.

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

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