A Note on Stability of a Dopant for Perovskite Solar Cells: Dimerization of 2,2'-bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diamine Iodine
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F23%3A10472235" target="_blank" >RIV/00216208:11310/23:10472235 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=.l~DIXUHCR" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=.l~DIXUHCR</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1149/2162-8777/ad0875" target="_blank" >10.1149/2162-8777/ad0875</a>
Alternative languages
Result language
angličtina
Original language name
A Note on Stability of a Dopant for Perovskite Solar Cells: Dimerization of 2,2'-bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diamine Iodine
Original language description
The note continues with the density-functional theory (DFT) quantum-chemical understanding of perovskite solar cells at molecular level. In particular, 2,2'-bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diamine iodine [or BFBAI(2), stoichiometry C(14)H(12)F(6)I(2)N(2)] is further calculated-the species is known to improve the power conversion efficiency and device stability. The thermodynamic-stability calculations are performed at the M06-2X/3-21G level with anharmonic vibrational analysis (including vibrational-rotational coupling) for construction of the vibrational-rotational partition functions. The dimerization is shown to be an essential feature of BFBAI(2) (it is based on the formation of two hydrogen bonds). The BFBAI(2) dimerization is described in the terms of the standard Gibbs energy and the related dimerization equilibrium constant. Comparisons are made with the water dimer, commonly used as a model system for hydrogen-bond formation. The equilibrium constants for the water dimerization are consistently lower than for the dimerization of BFBAI(2) - as the presence of two hydrogen bonds in the BFBAI(2) dimer contributes to the larger stabilization. The dimerization of BFBAI(2) upon higher surface coverages represents an additional factor for the layer stabilization as there is decrease in the standard Gibbs energy at moderate temperatures. The dimerization also brings additional features for modulation of surface conditions.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Center for Advanced Materials: Design, Synthesis, and Applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ECS Journal of Solid State Science and Technology
ISSN
2162-8769
e-ISSN
2162-8777
Volume of the periodical
12
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
3
Pages from-to
115002
UT code for WoS article
001107023700001
EID of the result in the Scopus database
2-s2.0-85179126306