2. Energy Generation: Solar Energy

  1. Aron Walsh4,
  2. Alexey A. Sokol5 and
  3. C. Richard A. Catlow6
  1. Silvana Botti1,2 and
  2. Julien Vidal3

Published Online: 25 APR 2013

DOI: 10.1002/9781118551462.ch2

Computational Approaches to Energy Materials

Computational Approaches to Energy Materials

How to Cite

Botti, S. and Vidal, J. (2013) Energy Generation: Solar Energy, in Computational Approaches to Energy Materials (eds A. Walsh, A. A. Sokol and C. R. A. Catlow), John Wiley & Sons Ltd, Oxford, UK. doi: 10.1002/9781118551462.ch2

Editor Information

  1. 4

    Department of Chemistry, University of Bath, UK

  2. 5

    Department of Chemistry, University College London, UK

  3. 6

    Department of Chemistry, University College London, UK

Author Information

  1. 1

    Laboratoire des Solides Irradiés and ETSF, École Polytechnique, CNRS, CEA-DSM, Palaiseau, France

  2. 2

    LPMCN, CNRS, Université Lyon 1, Villeurbanne, France

  3. 3

    Physics Department, King's College London, London, UK

Publication History

  1. Published Online: 25 APR 2013
  2. Published Print: 14 APR 2013

ISBN Information

Print ISBN: 9781119950936

Online ISBN: 9781118551462



  • Bethe—Salpeter Equation;
  • electronic excitations;
  • first-principles methods;
  • Hedin's equations;
  • many-body perturbation theory (MBPT);
  • solar energy;
  • TDDFT;
  • thin-film photovoltaics


This chapter presents the state-of-the-art ab initio approaches able to determine electronic states and optical properties of complex compounds used in thin-film solar cells. Such approaches are based on the GW approximation within many-body perturbation theory (MBPT). The chapter focuses on two applications—Cu-based absorbers and Cu-based transparent conducting oxides—and uses these examples to discuss achievements and limitations of the most accurate theories. The first-principles approaches have recently been applied for the first time to complex materials of technological interest. The chapter presents three illustrative applications of self-consistent GW in the field of PV energy conversion, where the use of accurate state-of-the-art methods has allowed to clarify controversial results in literature.