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Cited by 282

The DOI matches its Crossref record; 46 of the 46 references it cites were found in a registry or an index.

Self-consistent relativistic band structure of theCH3NH3PbI3perovskite

Open access
Menéndez-Proupin, E., Palacios, P., Wahnón, P., Conesa, J. C.·2014·Physical Review B
DOI 10.1103/physrevb.90.045207
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Abstract

The electronic structure and properties of the orthorhombic phase of the $\mathrm{CH}{}_{3}\mathrm{NH}{}_{3}\mathrm{PbI}{}_{3}$ 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.

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Metadata

Authors
Menéndez-Proupin, E., Palacios, P., Wahnón, P., & Conesa, J. C.
Venue
Physical Review B
Publisher
American Physical Society (APS)
Published
2014-07-24
Volume
90
Issue
4
ISSN
  • 1098-0121 (ISSN-L)
  • 1550-235X
DOI
10.1103/physrevb.90.045207
OpenAlex
W1974682559
Cited by
282
References
46
FWCI
19.46
Type
journal article
Language
en
Open access
bronze

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