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DTSTAMP:20260415T062212
DTSTART:20140822T113000
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DTEND:20140822T123000
URL:https://murmitoyen.com/events/vanille/udem/detail/478384
LOCATION:Université de Montréal - Pavillon Roger-Gaudry\, 2900\, chemin d
 e la Tour\, Montréal\, QC\, Canada\, H3T 1J6
SUMMARY:Computational understandings of  hybrid perovskites for their appli
 cation in  photovoltaics  –  Fadwa El-Mellouhi\,  QEERI
DESCRIPTION:Fadwa El-Mellouhi\, Qatar Environment and Energy Research Inst
 itute\, Doha\, Qatar.Solar cells based on the hybrid halide perovskite\, C
 H3NH3PbI3\, have now reached a confirmed efficiency of 18%\, demonstrating
  a pace for improvements with no precedents in the solar energy arena.  D
 espite such explosive progress\, the microscopic origin behind the success
  of such material is still debated and in particular it is not clear what 
 role the organic component play in the light-harvesting process. We will s
 how using  electronic structure calculations that the organic molecules d
 o contribute to the band structure close to the bandgap and they play a fu
 ndamental role in determining the crystal geometry. The high-temperature c
 ubic phase of CH3NH3PbI3 allows the molecules CH3NH3 to rotate\, thus caus
 ing the octahedral PbI6 cage to distort. Such distortion is the direct res
 ult of van der Waals interactions that once we include in our calculation 
 reveal drastic consequences on the electronic structure. Charge transport 
 properties of hybrid halide perovskites are also investigated with a combi
 nation of density functional theory including van der Waals interaction an
 d the Boltzmann theory for diffusive transport in the relaxation time appr
 oximation. Our analysis suggests that the mobility is probably not a key f
 actor in determining the high solar-harvesting efficiency of this class of
  materials.Site web du groupe du  Dr. El-MellouhiCette conférence est pr
 ésentée par le RQMP Versant Nord du Département de physique de l'Unive
 rsité de Montréal et le Département de génie physique de Polytechnique
  Montréal.
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