We are looking to appoint a Postdoctoral Research Associate (PDRA) to play a key role in a new project focussed on computational screening of polycrystalline solar absorber materials for next generation solar cells. This 36-month position is funded by EPSRC and will be supervised by Dr. Keith McKenna within the Department of Physics at the University of York (http://www-users.york.ac.uk/~km816/).

The project will involve the application of density functional theory (DFT) to investigate the structural, thermodynamic and electronic properties of grain boundary defects in promising solar absorber materials. The aims of the project are to quantify the impact of grain boundaries on material performance, and through high-throughput screening identify optimal materials for solar cell applications.

You will conduct research on the properties of grain boundaries in CdTe, CH₃NH₃PbI₃ and Cu₂ZnSn(S,Se)₄ using DFT. This will include prediction of stable structures for a range of grain misorientations, electronic properties, point defect segregation and phase separation. To ensure accurate prediction of electronic properties hybrid exchange-correlation functionals (e.g. HSE) will be used as implemented in codes such as VASP and CP2K. In parallel with the DFT calculations you will work with Dr. Keith McKenna to develop and test a flexible and automated simulation tool for performing these calculations suitable for application in high-throughput materials screening. This approach will be implemented as a set of python modules in the atomic simulation environment (ASE). Throughout the project you will work closely with experimental collaborators using techniques such as TEM, local fluorescence lifetime imaging and electron-beam induced current imaging to both validate and test predictions. Other duties will include analysis and interpretation of research data; presentation of results at project meetings and conferences, writing up of research results and dissemination through publications.

You should have (or be close to obtaining) a PhD in Physics, Chemistry or related Physical Science and a track record of peer-reviewed publications in high-quality journals. A good understanding of Materials Physics/Chemistry and excellent communications skills are also essential. Experience in theoretical modelling of surface or interface defects and using classical and/or first principles simulation codes (e.g. VASP and ASE) would also be an advantage.

Salary will be in the range £31,604 - £38,832 a year. The contract is fixed term for 3 years from January 2018.

Informal enquiries regarding the above position can be made to Dr. Keith McKenna ([email protected]).

The closing date for applications is 19 November 2017 and the scheduled interview date is 4 December 2017.

 For more details and to apply visit: https://jobs.york.ac.uk/wd/plsql/wd_portal.show_job?p_web_site_id=3885&p_web_page_id=329531