Self-consistent relativistic band structure of the CH3NH3PbI3 perovskite

Menéndez Proupin, Eduardo and Palacios, P. and Wahnón Benarroch, Perla and Conesa, J.C. (2014). Self-consistent relativistic band structure of the CH3NH3PbI3 perovskite. "Physical Review B", v. 90 (n. 4); pp.. ISSN 1098-0121. https://doi.org/10.1103/PhysRevB.90.045207.

Description

Title: Self-consistent relativistic band structure of the CH3NH3PbI3 perovskite
Author/s:
  • Menéndez Proupin, Eduardo
  • Palacios, P.
  • Wahnón Benarroch, Perla
  • Conesa, J.C.
Item Type: Article
Título de Revista/Publicación: Physical Review B
Date: 2014
ISSN: 1098-0121
Volume: 90
Subjects:
Faculty: E.T.S.I. Aeronáuticos (UPM)
Department: Física Aplicada a las Ingenierías Aeronáutica y Naval
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

The electronic structure and properties of the orthorhombic phase of the CH 3 NH 3 PbI 3 perovskite are computed with density functional theory. The structure, optimized using a van der Waals functional, reproduces closely the unit cell volume. The experimental band gap is reproduced accurately by combining spin-orbit effects and a hybrid functional in which the fraction of exact exchange is tuned self-consistently to the optical dielectric constant. Including spin-orbit coupling strongly reduces the anisotropy of the effective mass tensor, predicting a low electron effective mass in all crystal directions. The computed binding energy of the unrelaxed exciton agrees with experimental data, and the values found imply a fast exciton dissociation at ambient temperature. Also polaron masses for the separated carriers are estimated. The values of all these parameters agree with recent indications that fast dynamics and large carrier diffusion lengths are key in the high photovoltaic efficiencies shown by these materials.

Funding Projects

TypeCodeAcronymLeaderTitle
FP7EC/FP7/PEOPLE-2010-IRSESUnspecifiedUnspecifiedUnspecified
FP7EC/FP7/DEF-HYDFTUnspecifiedUnspecifiedUnspecified

More information

Item ID: 37423
DC Identifier: http://oa.upm.es/37423/
OAI Identifier: oai:oa.upm.es:37423
DOI: 10.1103/PhysRevB.90.045207
Official URL: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.045207
Deposited by: Memoria Investigacion
Deposited on: 14 Oct 2015 11:37
Last Modified: 18 Mar 2020 09:09
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