The primary goal of this position is making industrial impact via using large-scale electronic structure calculations to accelerate the discovery of Quantum Dots.

Modern light sources in tablets, computer screens, and TVs such as organic light-emitting diodes (OLEDs) must satisfy stringent requirements: high image quality, wide colour gamut and extremely slim, highly energy-efficient designs. With quantum dots (QDs) as emitters or colour converters, these advantages can be further exploited while simultaneously reducing costs. While dependence of the colour of simple QDs on their size and composition is generally well known, a detailed understanding of optical properties of core-shell QDs on an atomistic level, necessary for rational material design, is still lacking. Because of the multi-nanometer size of the QDs, traditional atomistic quantum-chemical simulation methods are not applicable due to their prohibitive computational scaling. ONETEP is a density functional theory (DFT) program, whose computational cost scales linearly with the number of atoms and is able to perform calculations with nanoscale structures (thousands of atoms) and hence is ideally suited for solving this problem. This project will involve an implementation of a comprehensive workflow for predictive, first-principles simulation of optical spectra of core-shell semiconductor nanocrystals (QDs), based on ONETEP as the compute engine. 

This is a position funded by an EPSRC Impact Acceleration Account (IAA) grant and involves close interaction with an industrial collaborator (Merck). The main objective is to develop and assess an integrated software solution, enabling easy set-up of simulations and automation of ONETEP calculations, allowing to design QDs and with desired properties. The project will include secondment of the postdoctoral researcher to Merck to allow them to familiarise themselves with relevant the materials design problems and eventually train their researchers on the use the workflows that will be developed . Also, an inward secondment of a Merck researcher (Dr Michal Krompiec) to the Skylaris research group will take place to work with the postdoctoral researcher and the rest of the group. These two types of secondments will promote knowledge exchange within the academic and industrial environments.

To be successful you will have a PhD or equivalent/equivalent professional qualifications and experience in computational chemistry or condensed matter theory, materials or physics and demonstrate research excellence through publications and ideally in the application of DFT calculations, for simulations of materials, and molecules. You will demonstrate the ability to work as part of a team and excellent written and verbal communication skills. This is a great opportunity to work with industrial collaborators. 

Due to funding restrictions this post is initially for one year and may be subject to an extension.

Potential applicants are advised to contact Prof Chris-Kriton Skylaris  ([email protected]) for more details.

You should submit your completed online application form at https://jobs.soton.ac.uk