Self-consistent relativistic band structure of the CH3NH3PbI3 perovskite
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2014Metadata
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Menéndez Proupin, Eduardo
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Self-consistent relativistic band structure of the CH3NH3PbI3 perovskite
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.
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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).
Identifier
URI: https://repositorio.uchile.cl/handle/2250/119868
DOI: DOI: 10.1103/PhysRevB.90.045207
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Physical Review B 90, 045207 (2014)
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