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AuthorAlwarappan G.
AuthorAlam M.R.
AuthorHassan W.M.I.
AuthorShibl M.F.
AuthorAlfalah S.
AuthorPatil S.
AuthorNekovei R.
AuthorVerma A.
Available date2020-04-23T14:21:35Z
Publication Date2019
Publication NameSolar Energy
ResourceScopus
ISSN0038092X
URIhttp://dx.doi.org/10.1016/j.solener.2019.07.028
URIhttp://hdl.handle.net/10576/14386
AbstractHybrid organic-inorganic metal perovskites (ABX3, A- organic cation, B-metal ion, X-halide ion) have shown significant potential as thin-film solar cells or Dye solar cells (DSC) materials. Using a time-dependent density functional theory (TDDFT) study, this work explores the role that the central organic cation plays in defining the optoelectronic and physical properties of metal perovskites. Cubic phases of CH3NH3PbI3, CH3NH3PbCl3, CH3NH3PbICl2, and CH3NH3PbI2Cl perovskite structures are investigated using TDDFT with Gaussian 16. Electronic and optical properties, including transition energy, band gap, IR and absorption spectra and vibrational frequencies are examined. It is observed that the organic cation reduces the unit cell volume of the outer metal halide structure from approximately 9–20% for different perovskite materials. The peak optical absorption also correspondingly decreases by a significant margin, ranging from about 40–60%.
SponsorThis work is partially supported by the United States Office of Naval Research through grant number N00014-18-1-2732 .
Languageen
PublisherElsevier Ltd
SubjectAbsorption spectrum
Frequency
Perovskite
TDDFT
TitleRole of organic cation in modern lead-based perovskites
TypeArticle
Pagination86-93
Volume Number189
dc.accessType Abstract Only


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