Semiconductor materials play an important role in photocatalytic and photovoltaic applications, since in many designs they need to absorb the light, separate the exciton in electrons and holes and transport the charge carriers. Their efficiency is controlled by fundamental electronic structure properties of the semiconductor as bandgap, dielectric constant, charge carrier mobility and exciton binding energy. In this lecture, we will review the ability of current DFT approaches to compute all these properties. Range separated hybrid functionnals provide a reliable evaluation and prediction of these key properties which open nice perspectives for <i>in silico</i> design of improved semiconductors for solar energy application. Examples will be given with tantalum nitride and oxinitride materials for photocatalytic water oxidation and with perovskite semiconductors for photovoltaic applications.<br/>

Can we accurately model the key electronic properties of semiconductors for photocatalysis?

249th National Meeting (2015)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.