Self-consistent relativistic band structure of the CH3NH3PbI3 perovskite
Author
dc.contributor.author
Menéndez Proupin, Eduardo
Author
dc.contributor.author
Palacios, P.
es_CL
Author
dc.contributor.author
Wahnón, P.
es_CL
Author
dc.contributor.author
Conesa, J. C.
es_CL
Admission date
dc.date.accessioned
2014-12-24T01:19:08Z
Available date
dc.date.available
2014-12-24T01:19:08Z
Publication date
dc.date.issued
2014
Cita de ítem
dc.identifier.citation
Physical Review B 90, 045207 (2014)
en_US
Identifier
dc.identifier.other
DOI: 10.1103/PhysRevB.90.045207
Identifier
dc.identifier.uri
https://repositorio.uchile.cl/handle/2250/119868
General note
dc.description
Artículo de publicación ISI
en_US
Abstract
dc.description.abstract
The electronic structure and properties of the orthorhombic phase of the CH3NH3PbI3 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.
en_US
Patrocinador
dc.description.sponsorship
This work was supported by the European Project
NANOCIS of the FP7-PEOPLE-2010-IRSES and DEFHYDFT
(SOPHIA project). The authors thankfully acknowledge
the computer resources, technical expertise, and assistance
provided by the Madrid Supercomputing and Visualization
Center (CeSViMa) and the J¨ulich Supercomputing Centre
(JSC).