Highlights with ‘Charge Transport’

PhD position computational material science: designing quantum dots

A PhD position is available with Ivan Infante to use machine learning and advanced python workflows for predicting suitable precursors for new and improved quantum dots for solar cells and displays. The work will be...

Charge transport through single molecule conductors

Tetraphenylmethane tripod is a promising platform to support functional moieties considered for the fabrication of working elements in future molecular electronic devices. In this work, charge transport (conductance G) in molecular conductors supported by tetraphenylmethane...

Benchmark: density functionals and settings for band gaps

Jetsabel Figueroa, MSc. student in the OptoElectronics group at the TU Delft, benchmarked band gap calculations with BAND. During her internship with SCM she made use of the python scripting tool PLAMS (see the script with...

A ReaxFF force field for sodium intrusion in graphitic cathodes

A new force field has been developed to study sodium interactions in carbonaceous materials, using the MCFF Optimizer on ADF energies and MDC-q charges. With this force field important processes in sodium ion batteries and aluminium electrolysis...

Controlled doping of organic semiconductors

The process of electrical doping, or charge transfer in general terms, was used in the early stages of developing organic electronics when conducting polymers were first discovered. Since then it has been largely unexplored in stark contrast...

Two ADF publications in Nature Chemistry

On 15 August 2016, two papers were published in Nature Chemistry featuring ADF charge transfer calculations from Grozema & Renaud (TU Delft).

Single material transistor from 2D PdS2

Thomas Heine and coworkers computationally designed a logical junction made from a single material, PdS2. Uniquely, 2D transition metal dichalcogenide PdS2 is semiconducting as a monolayer (ML) while it is semimetallic as a bilayer (BL). By exploiting...

DNA/RNA transverse current sequencing: Intrinsic structural noise from neighboring bases

Nanopore DNA sequencing via transverse current offers a number of advantages with respect to current technologies, however, the base calling error rates are still too high. The source of noise has to be understood in...

FDE: hole decay in DNA, long-range charge separation

In two recent publications, frozen density embedding has been used to study hole decay in DNA and long-range charge-separation processes. Charges and spins can be constrained in different subsystems with the linear-scaling subsystem DFT approach,...

Singlet Fission Yields in Organic Crystals

The splitting of a singlet excited state in two triplet excited states, singlet fission (SF), could drastically enhance the efficiency of organic photovoltaic (OPV) devices. In practice, however, the SF yield is typically very low....