Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides

Julien Vidal, Fabio Trani, Fabien Bruneval, Miguel A. L. Marques, and Silvana Botti
Phys. Rev. Lett. 104, 136401 – Published 29 March 2010

Abstract

We use hybrid functionals and restricted self-consistent GW, state-of-the-art theoretical approaches for quasiparticle band structures, to study the electronic states of delafossite Cu(Al,In)O2, the first p-type and bipolar transparent conductive oxides. We show that a self-consistent GW approximation gives remarkably wider band gaps than all the other approaches used so far. Accounting for polaronic effects in the GW scheme we recover a very nice agreement with experiments. Furthermore, the modifications with respect to the Kohn-Sham bands are strongly k dependent, which makes questionable the common practice of using a scissor operator. Finally, our results support the view that the low energy structures found in optical experiments, and initially attributed to an indirect transition, are due to intrinsic defects in the samples.

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  • Received 1 October 2009

DOI:https://doi.org/10.1103/PhysRevLett.104.136401

©2010 American Physical Society

Authors & Affiliations

Julien Vidal1,2,3, Fabio Trani4,3,*, Fabien Bruneval5,3, Miguel A. L. Marques4,3, and Silvana Botti2,4,3

  • 1Institute for Research and Development of Photovoltaic Energy (IRDEP), UMR 7174 CNRS/EDF/ENSCP, 6 quai Watier, 78401 Chatou, France
  • 2Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM, 91128 Palaiseau, France
  • 3European Theoretical Spectroscopy Facility (ETSF)
  • 4LPMCN, Université Claude Bernard Lyon I and CNRS, 69622 Villeurbanne, France
  • 5CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette, France

  • *Present address: Scuola Normale Superiore di Pisa, Italy.

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Issue

Vol. 104, Iss. 13 — 2 April 2010

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