Structural and electronic properties of interfaces in photovoltaic devices

Solar cell technology is already playing a critical role in shifting energy generation towards zero carbon renewable sources. In many functional devices, including solar cells, interfaces between different materials are essential to the operation of the device. Future generations of solar cells will exploit a new device architecture known as the passivating contact technology, where interfaces are functionalised to separate electrons from holes and produce a current. However, this technology still suffers from resistive losses, or from defects and impurities creating charge traps that inhibit the flow of current.

Increasingly, these and many new devices are being designed and fabricated to contain interfaces built of materials which are just 1 nm thick. Understanding what is going on at this tiny scale is a significant experimental (and theoretical) challenge. The purpose of this DPhil project is to use first-principles computational methods to model these interfaces, with the aim of explaining experimental data and suggesting new architectures, materials, and processing methods to improve next-generation devices.

The computational methodology used in the project will be based on density-functional theory (DFT) and will include elements of structural prediction, molecular dynamics, and computational spectroscopy. Post-DFT methods will also be employed to understand the behaviour of the devices under operating conditions. The project will involve interactions with experimental work in the Interfaces Lab in the department, where colleagues are fabricating and characterising the devices. As such this project would suit any student with a background in materials science interested in the application of computational modelling to solve practical problems.

Schematic of a photovoltaic interface


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