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| HAL : hal-00471647, version 1 |
| DOI : 10.1103/PhysRevLett.104.056401 |
| Fiche détaillée |  Récupérer au format |
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| Physical Review Letters 104 (2010) 056401 |
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| Strong interplay between structure and electronic properties in CuIn(S,Se)2: a first-principles study |
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| Julien Vidal 1, 2Silvana Botti 1, 3 |
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| (01/02/2010) |
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| 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. |
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| 1 : | Laboratoire des Solides Irradiés (LSI) |
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CNRS : UMR7642 – CEA : DSM/DRECAM – Polytechnique - X |
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| 2 : | INSTITUT DE RECHERCHE ET DEVELOPPEMENT SUR L'ENERGIE PHOTOVOLTAÏQUE (IRDEP) |
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EDF Recherche et Développement – CNRS : UMR7174 – Ecole Nationale Supérieure de Chimie de Paris |
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| 3 : | Laboratoire de Physique de la Matière Condensée et Nanostructures (LPMCN) |
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CNRS : UMR5586 – Université Claude Bernard - Lyon I |
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| Domaine | : | Physique/Matière Condensée/Science des matériaux |
| hal-00471647, version 1 | |
| http://hal.archives-ouvertes.fr/hal-00471647 | |
| oai:hal.archives-ouvertes.fr:hal-00471647 | |
| Contributeur : Silvana Botti | |
| Soumis le : Jeudi 8 Avril 2010, 16:38:28 | |
| Dernière modification le : Jeudi 8 Avril 2010, 16:38:28 | |
