Session 2.1.3

Computational design of photovoltaic and functional materials

Keywords

Photovoltaics, electronic properties, functional materials

 

Speakers 

  • KN: Jenny NELSON (Imperial College, London, UK)

  • IL1: Michael HAYWARD (Oxford University, UK)

  • IL2: James RONDINELLI (Northwestern University, Evanston, USA)

Abstract

Understanding the electronic structure of molecules or materials is the key to the control of their properties and their application as semiconductors in photovoltaic, magnetic, optical, and ferroic materials etc . . . This requires combining experiments tightly with numerical modeling and device studies. This session will cover the recent advances in the understanding and computational prediction of electronic properties at the atomic scale in the search of functional materials.