Modelling interfaces at the nanoscale for next-generation photovoltaics

Interfaces between different materials are essential to the operation of solar cells. Increasingly, devices are being designed and fabricated to contain interfaces which are just 1 nm thick. Understanding what is going on at this tiny scale is a significant challenge for both experimentalists and theoreticians. One example in solar cells is known as the passivating contact architecture, where interfaces are functionalised to separate electrons from holes and produce a current.  However, there are issues with this technology, with defects and impurities creating charge traps that inhibit the flow of current. 

In this project, the student will apply first-principles electronic structure calculations (based on density-functional theory, DFT) to models of these novel photovoltaic interfaces, with a view to understanding and optimising their properties. Interacting with experimentalists in the Electronic and Interface Materials Laboratory, the student will learn to use a variety of methods to help answer outstanding questions at the leading edge of this rapidly-moving field, with the potential to carry out theoretical development as required. Key questions include (a) what is the structure of the interface according to theory, (b) how can we confirm the theoretical predictions by experiment, and (c) what influence does the structure have on device properties. Depending on the interests of the student, the project could include software development, and the student would gain experience in using high-performance computing facilities.

This DPhil project would suit a student with a materials, physics or chemistry background, with a strong interest in semiconductor physics and electronic structure, who is interested in applying computational modelling to photovoltaic technologies.

For more information contact Christopher Patrick or Jonathan Yates.