Check out the teaser video for the new eReaxFF tutorial to simulate electron transport.
New video: electron transport with eReaxFF
10 January 2022
Highlights with ‘Charge Transport’
Ambipolar Organic Field-Effect Transistors – Thienoisoindigo Derivatives
10 May 2020
A series of substituted, unsymmetrical thienoisoindigo (TIIG) analogues were prepared, crystallized, and tested in thin-film transistors. TIIG and six modifications have been studied experimentally and computationally. The different intermolecular interactions lead to different stacking motifs,...
A mechanically and electronically robust graphene-based molecular junction
29 October 2019
A molecular device, which is both mechanically and electronically stable under operating conditions at room temperature has recently been developed. In the report in Nature Nanotechnology, researchers from Switzerland, the Netherlands, the UK, and Israel...
PhD position computational material science: designing quantum dots
21 February 2018
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
8 January 2018
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
21 September 2017
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
5 December 2016
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
19 September 2016
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
16 August 2016
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
27 January 2016
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...