Theoretical Team

The computational team at the University of Reading work on the computer simulation of materials, mainly for energy applications, including materials for waste heat recovery and more generally of the electron/phonon structure and transport in solids. For this project, we provide necessary theoretical support to experiments related to the copper sulphide minerals. Our primary focus so far is the modelling of stability, electronic structure, electron and phonon transport properties to finally estimate the optimal thermoelectric performance of the Chalcopyrite mineral CuFeS2.

Broadly, our work focuses on the theoretical aspects of chalcocite (Cu2-xS). Chalcocite is a metal-rich chalcogenide, which displays reasonable thermoelectric activity. Further, its thermal efficiency can be significantly improved by introducing dopants, particularly lead (Pb), in small quantities. However, chalcocite is known to show liquid-like behavior. Essentially, copper atoms in chalcocite are constantly moving in a cage formed by sulfur atoms, making it challenging to model the crystal structure of chalcocite. One of our contributions in this study is to obtain the crystal structure of chalcocite, which matches experimental Wyckoff site distribution, and which models the randomness of the position of copper atoms. On obtaining the crystal structure, we can study its electronic structure and investigate the effects of introducing different dopants with varying concentrations into chalcocite. Finally, we will provide insights into the increased thermoelectric efficiency of chalcocite due to doping.