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SUMMARY:Modeling Dye-sensitized and Perovskite Solar Cells from First Prin
 ciples
DTSTART:20160519T160000
DTEND:20160519T170000
DTSTAMP:20260404T062812Z
UID:315fd8051059f155b15393b20090844f27d9c247b29ca5687427233c
CATEGORIES:Conferences - Seminars
DESCRIPTION:Filippo De Angelis\, Computational Laboratory for Hybrid/Organ
 ic Photovoltaics (CLHYO)\, CNR-ISTM\, Perugia\, Italy.\nBio: Filippo De An
 gelis is the   founder   and   leader   of   the   Computation
 al Laboratory  for  Hybrid/Organic  Photovoltaics\,  www.clhyo.org and
  deputy director at CNR Institute  of Molecular  Science  and  Technol
 ogies  (CNR ‐ ISTM) in Perugia\, Italy. He is an expert in the developm
 ent and application of first principles computational methods to the simul
 ation of inorganic and hybrid  materials  and  related  interfaces.  
 His  main  results  are  in  the  field  of solar  energy  materi
 als\, with focus on  dye - sensitized  and  p erovskite  solar cells.
   He holds four patents and has published more than 2 4 0 papers\, with a
 n h - index  of 5 9 \, and  5  book  chapters.  He  is Associate  E
 ditor  of  ACS  Energy Letters\, member of the Editorial Advisory Board
  of Journal of Physical Chemistry\, and CNR delegate at CECAM. He is the 2
 007 recipient of the Nasini Gold Medal of the Italian Chemical Society.\nO
 ver the last two decades\, researchers have invested enormous research eff
 ort into hybrid/organic photovoltaics\, leading to the recent launch of th
 e first commercial products that use this technology. To effectively compe
 te with conventional photovoltaics\, emerging technologies such as dye-sen
 sitized solar cells (DSCs)\, need to achieve higher efficiency and stabili
 ty\, while maintaining low production costs. Organohalide lead-perovskites
  have revolutionized the hybrid/organic photovoltaics landscape. Despite t
 he fast efficiency increase\, some of the materials properties related to 
 their extraordinary photovoltaic performance remain largely not understood
 . Further advances in the perovskite solar cells (PSCs) field may be boost
 ed by computational design and screening of new materials\, with researche
 rs examining material characteristics that can improve device performance 
 and/or stability. Suitable modeling strategies may allow researchers to ob
 serve the otherwise inaccessible but crucial hetero-interfaces that contro
 l the operation of both DSCs and PSCs\, allowing researchers the opportuni
 ty to develop new and more efficient materials and optimize processes. \n
 We illustrate the performance of an integrated simulation toolbox\, rooted
  into Density Functional Theory\, Car-Parrinello molecular dynamics and ma
 ny body GW methods including spin-orbit coupling\, that can provide atomis
 tic electronic structure information on the materials properties and on th
 e crucial dye or perovskite absorbers/metal-oxide/hole transporter materia
 l heterointerfaces.  We critically assess the accuracy of various computa
 tional approaches against the related experimental data and analyze the re
 presentative interfaces that control the device operational mechanism. In 
 particular\, we describe the structural and electronic features of the dye
 s and perovskites interfaces with various metal oxide substrates\, i.e. Ti
 O2\, Al2O3 and ZnO. Emphasis is posed on electronic interfacial and dynami
 cs properties. The role of defects and their migration at the MAPbI3 / TiO
 2 interface are finally discussed.
LOCATION:EPFL Valais Wallis/Zeuzier conference room
STATUS:CONFIRMED
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