Optical properties of Cu-chalcogenide photovoltaic absorbers from self-consistent GW and the Bethe-Salpeter equation

Optical band gaps from experiment, compared with the noninterpolated photoemission gaps calculated using the scGW method, and the optical gaps calculated using scGW-RPA and scGW-BSE

Optical band gaps from experiment, compared with the noninterpolated photoemission gaps calculated using the scGW method, and the optical gaps calculated using scGW-RPA and scGW-BSE

We pubblised a new paper1 on the optical properties of Cu-chalcogenide photovoltaic absorbers. In this manuscript we  calculate the optical response of the less studied, but promising, Cu2ZnGe(S,Se)4 compounds, opening the way to predictive calculations of still unknown materials by means of self-consistent GW plus Bethe-Salpeter equations.
Moreover in this paper we solved the problem of the dipoles calculation starting from self-consistent GW or in general from any non-local self-energy/functional. We used the dipoles definition of Blount2
and finite difference approach to define dipoles without calculate any commutator with the non-local part of the Hamiltonian.
References:

  1. Optical properties of Cu-chalcogenide photovoltaic absorbers from self-consistent GW and the Bethe-Salpeter equation
    Phys. Rev. B 91, 075134 (2015)
    Sabine Körbel, David Kammerlander, Rafael Sarmiento-Pérez, Claudio Attaccalite, Miguel A. L. Marques, and Silvana Botti
     
  2. Formalisms of band theory
    E.I. Blount, Solid State Physics, 13, page 305-73. New York, Academic Press, (1962)

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