Session 2.1.3

Computational design of photovoltaic and functional materials


Photovoltaics, electronic properties, functional materials



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

  • IL1: Michael HAYWARD (Oxford University, UK)

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


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.