الرئيسية / الفعاليات العلمية / التراكيب الالكترونية والخواص كهروضوئية لمركب فثالوسيانين وثنائي اوكسيد التيتانيوم لصنع الخلايا الشمسية الحساسة

التراكيب الالكترونية والخواص كهروضوئية لمركب فثالوسيانين وثنائي اوكسيد التيتانيوم لصنع الخلايا الشمسية الحساسة

Fares A. Yasseen *
and Faeq A. Al-Temimei
University of Kufa, Faculty of Science, Department of Physica, Najaf, Iraq.
GSC Advanced Research and Reviews, 2021, 06(03), 107–115
Publication history: Received on 06 February 2021; revised on 09 March 2021; accepted on 11 March 2021
Article DOI: https://doi.org/10.30574/gscarr.2021.6.3.0046
Abstract
In the present work, geometries, electronic structures, photovoltaic and optical properties have been carried out on a
series of structures formation of phthalocyanine and Titanylphthalocyanine dyes, which are replaced by several
subgroup. A density functional theory (DFT) approach together with hybrid function (B3LYP) at SDD basis set was used
for the ground state properties in the gas phase. The time-dependent density functional theory (TD-DFT)/ B3LYP was
used to investigate the excitation properties of new dyes and analyzed the trends in their optical and redox
characteristics. Theoretical principles of HOMO and LUMO energy levels of dyes is requisite in analyzing organic solar
cells, thus, HOMO, LUMO levels, open circuit voltage, energy gap, light harvestings efficiency, electron regeneration and
electron injection have been calculated and discussed. The outcome of the efficiency, the considered dyes explain
absorption energy and wavelength properties that correspond to the solar spectrum requirements. According to results,
all the considered materials have a good property and possibility of electron injection procedure from the dyes to
conduction band of TiO2, PC60BM or PC60BM. As a result, the molecular changes affect the electronic properties of dye
molecules for solar cells. Also, a study of new dyes sensitizers showed that designed materials will be excellent
sensitizers. Theoretical designing will prae a way for experimentalists to synthesize the efficient sensitizers for solar
cells clearer.
Keywords: Phthalocyanine; Titanylphthalocyanine; Solar cells, DFT; Photovoltaic properties

GSCARR-2021-0046

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