Theoretical design of metal-phthalocyanine dye-sensitized solar cells with improved efficiency

Journal of Molecular Modeling
K HarrathS Boughdiri

Abstract

The present work carried out a theoretical study of the electronic structures, absorption spectra, and photovoltaic performance of two series of transition metal-phthalocyanine derived from nonperipheral electron-donating substituents, either (2-phenyl) phenoxy(M-PC1) or quinoleinoxy(M-PC2). The DFT and TD-DFT were employed for this study. The effect of modifying the central metal atoms and the substitution on cell performance were investigated in terms of polarizability (α), hyper-polarizability (β), chemical potential (μ), chemical hardness (η), electrophilicity power (ω), FMOs, energy gaps, UV/vis absorption spectra and injected driving force (ΔGinject), light harvesting efficiencies (LHE), total reorganization energy (λtot), open circuit photovoltage (Voc), and life time of the excited state (τ). The results obtained by using these parameters showed that the replacement of (2-phenyl) phenoxy by a proposed substituent such as quinoleinoxy would increase the hyper-polarizability, light harvesting efficiency, and open circuit photovoltage, while on the other hand the reorganization energy and the injection driving force are decreased. Modifying central metal atoms, such as Zn, Cd, Pd, and Pt, exhibited good performance in term...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Apr 1, 2003·Journal of Computational Chemistry·Maurizio CossiVincenzo Barone
Sep 27, 2005·Inorganic Chemistry·Michael Grätzel
Dec 21, 2006·The Journal of Chemical Physics·Aliaksandr V KrukauGustavo E Scuseria
Aug 24, 2007·Chemical Communications : Chem Comm·Gema de la TorreTomás Torres
Dec 17, 2008·Dalton Transactions : an International Journal of Inorganic Chemistry·Seunghun EuHiroshi Imahori
May 5, 2009·Accounts of Chemical Research·Hiroshi ImahoriSeigo Ito
Aug 7, 2009·The Journal of Chemical Physics·Thomas M HendersonGustavo E Scuseria
Aug 15, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Michael T BrumbachDavid R Wheeler
Sep 14, 2010·Chemical Communications : Chem Comm·M Victoria Martínez-DíazTomás Torres
Sep 11, 2012·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Ivana RadivojevicCharles Michael Drain
Jan 8, 2014·Chemical Communications : Chem Comm·Takuro IkeuchiMutsumi Kimura
Feb 12, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Asmae FitriMohammed Bouachrine
Apr 18, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Lijuan YuXingguo Li
Apr 10, 2015·Chemical Society Reviews·Giuseppe CalogeroFrancesco Bonaccorso

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Citations

Apr 11, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Basma GhazalSaad Makhseed
May 20, 2020·Current Organic Synthesis·Hussein Ali Al-BahraniNour Abd Alrazzak
Mar 21, 2019·The Journal of Physical Chemistry. a·Iulia Emilia BrumboiuBiplab Sanyal

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