PhD Project by Javier Sanz Rodrigo

Project Title: Phosphosulfide Materials for Solar Cells
Group: Plasma Aided Nanotechnology 
Supervisor: Andrea Crovetto

Project Description
This PhD project will investigate phosphosulfide compounds, with the aim to be used as a top absorber of two-junction (tandem) solar cell. The optoelectronic properties of a representative set of these materials will be predicted by density functional theory (DFT). Machine learning techniques will be used to help analyze the result, and attempt to find the optimal phosphosulfide that can best convert light into electricity. To achieve this a two-way collaboration with an experimental student (Lena Mittmann) will be established. Calculated properties will include the thermodynamic stability, band structure, interactions with light, intrinsic defects and bonding analysis, among others.

Background
The vast number of possible materials introduces a challenge to the search of an optimal material with the desired properties for a given application. A methodology that could quickly screen through the possibilities or  predict the optimal one, could benefit many fields of application of Material Science, such as renewable energies, electronics, transport, etc. Furthermore, it could aid in findings new alternatives to materials, whose obtention, treatment and/or disposal, propose a serious ecological or ethical problem.

Using a combination of experimental and computational techniques, this project aims to collect the properties of a set of representative materials, in order to find links between the composition and structure of the materials and its properties. Inverse design methodologies will then be used to extrapolate and predict the properties of new hypothetical materials that have not been synthesized yet.

This PhD scholarship is part of the Inorganic Phosphosulfides for Optoelectronics (IDOL) project funded by the European Research Council.