Effects of molecular dipole orientation on the exciton binding energy of CH3NH3PbI3
Citation:
Motta C, Mandal P, Sanvito S, Effects of molecular dipole orientation on the exciton binding energy of CH3NH3PbI3, Physical Review B - Condensed Matter and Materials Physics, 94, 4, 2016, 045202 -Download Item:
Abstract:
We present a simple interacting tight-binding model for excitons, which is used to investigate the dependence
of the exciton binding energy of CH
3
NH
3
PbI
3
over the disorder induced by the molecular motion at room
temperature. The model is fitted to the electronic structure of CH
3
NH
3
PbI
3
by using data from density-functional
theory and Born-Oppenheimer
ab initio
molecular dynamics, and it is solved in the mean-field approximation.
When a finite-scale analysis is performed to extract the energetic of the excitons at experimental concentrations
we find that disorder in general reduces the binding energy of about 10%. This suggests that the excitonic
properties of CH
3
NH
3
PbI
3
largely depend on the electronic structure of the PbI
3
inorganic lattice
Author's Homepage:
http://people.tcd.ie/sanvitosDescription:
PUBLISHED
Author: SANVITO, STEFANO
Type of material:
Journal ArticleCollections
Series/Report no:
Physical Review B - Condensed Matter and Materials Physics94
4
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Full text availableKeywords:
tight-binding model for excitonsDOI:
http://dx.doi.org/10.1103/PhysRevB.94.045202Metadata
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