Strong Interplay between Structure and Electronic Properties in CuIn ( S , Se ) 2 : A First-Principles Study

We present a first-principles study of the electronic properties of CuIn(S,Se)2 (CIS) using state-of-the-art self-consistent GW and hybrid functionals. The calculated band gap depends strongly on the anion displacement u, an internal structural parameter that measures lattice distortion. This contra...

Full description

Saved in:
Bibliographic Details
Published in:Physical review letters 2010-02, Vol.104 (5), Article 056401
Main Authors: Vidal, Julien, Botti, Silvana, Olsson, Pär, Guillemoles, Jean-François, Reining, Lucia
Format: Article
Language:English
Subjects:
Condensed Matter
Materials Science
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We present a first-principles study of the electronic properties of CuIn(S,Se)2 (CIS) using state-of-the-art self-consistent GW and hybrid functionals. The calculated band gap depends strongly on the anion displacement u, an internal structural parameter that measures lattice distortion. This contrasts with the observed stability of the band gap of CIS solar panels under operating conditions, where a relatively large dispersion of values for u occurs. We solve this apparent paradox considering the coupled effect on the band gap of copper vacancies and lattice distortions. The correct treatment of d electrons in these materials requires going beyond density functional theory, and GW self-consistency is critical to evaluate the quasiparticle gap and the valence band maximum.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.104.056401