Case Study: Materials Science

Optoelectronic properties of perovskites

Marina Filip (Feliciano Giustino group, giustino.materials.ox.ac.uk)

This research studied of the optoelectronic properties of perovskites, the most promising material for high-efficiency photovoltaic devices.  The study made use of the ARC installation of Yambo, which was optimised for the cluster Infiniband network.  Also, the study involved many large-scale simulations, each run across multiple compute nodes on the cluster.

Study of the optoelectronic properties of perovskites.

Optical semiconductor spectra

Marios Zacharias (Feliciano Giustino group, giustino.materials.ox.ac.uk)

This research designed a novel method for the computation of semiconductor optical spectra at finite temperature and implemented the new method in a custom version of Quantum Espresso.  The new method captures the quantum nuclear effects at finite temperatures and shows a very good agreement with experimental data.  The benefits from using the ARC service were the ability to run large simulations on many compute nodes as well as advice and assistance in programming the new method and building the software on the ARC clusters.

Comparison between tbe optical spectra of semiconductors as measured in experiments and as predicted by theory.