Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

Siddique, Sabir Ali; Arshad, Muhammad; Naveed, Sabiha; Mehboob, Muhammad Yasir; Adnan, Muhammad; Hussain, Riaz; Ali, B.; Siddique, Muhammad Saboor; Liu, Xin

doi:10.1039/d1ra04529f

Cited by 50 publications

(22 citation statements)

References 33 publications

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“…Literature suggests that TD‐DFT combined with conductor‐like polarizable continuum model (CPCM) is efficient for electronic properties calculation and calculations of absorption spectra of all investigated compounds. Different equations were utilized for calculating different global indices of reactivity electrophilic index ( ꙍ ) in eV, global softness ( S ) in eV −1 , electronegativity ( X ) in eV, global hardness ( η ) in eV, and chemical potential ( μ ) in eV which are given below [ 33–42 ] :

μ goodbreak= goodbreak- 1 / 2 goodbreak\times ((), italicEHOMO goodbreak+ italicELUMO),

η goodbreak= ((), italicELUMO goodbreak- italicEHOMO) / 2,

S goodbreak= 1 / ((), 2 η),

ω goodbreak= μ \begin{matrix} centertrue \\ 2 \end{matrix} / 2 η,

X goodbreak= goodbreak- ((), italicELUMO goodbreak+ italicEHOMO) / 2 .

…”

Section: Computational Methodologymentioning

confidence: 99%

Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis

Mehboob

Hussain

Jamil

et al. 2022

J of Physical Organic Chem

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The sulfonamides class of drugs is known due to superb biological and notable nonlinear optical (NLO) applications. The current study reports detailed computational and spectroscopic studies of 16 novel benzene sulfonamides compounds. Computational studies on these compounds (1–16) have been performed with the aid of density functional theory (DFT) at B3LYP/6‐31G (d,p) basis set. B3LYP with the conjunction of 6‐31G(d,p) has been used to gain optimized geometries of these compounds. Different key parameters have been performed to analyze the structural‐property relationship, stability, reactivity, charge transferability, and NLO response of these novel compounds. Electronic properties including frontier molecular orbitals (FMOs) alignment, natural bond orbital (NBO) analysis, spectroscopic fourier‐transform infrared spectroscopy (FT‐IR), and NLO properties were calculated using B3LYP/6‐31G(d,p) and M06‐2X/6‐31G(d,p) basis sets. Natural bonding orbital analysis confirmed the successful electron transferability between donor moiety and acceptor moiety. The molecular electrostatic potential analysis unveils the intramolecular hydrogen bonding along with different reactive sites in these compounds 1–16. Global indices of reactivity were analyzed using energies of frontier molecular orbitals of compounds 1–16, which suggested that these compounds are chemically hard and stable compounds. Absorption maxima of all compounds were estimated with aid of time‐dependent DFT at B3LYP/6‐31G(d,p) basis set which disclosed the best agreement between experimental and DFT‐based recorded spectra. FT‐IR analysis (at B3LYP/6‐31G(d,p)) confirmed different modes of vibration in all the title compounds and also exhibit a concrete relation with experimentally recorded IR spectrums. Moreover, all the compounds (1–16) show good NLO response. NLO responses of 1–16 compounds were computed at the same level of B3LYP/6‐31G (d,p), which is found to be greater than the standard molecule. All these analyses suggest that 1–16 benzene sulfonamides compounds are found to be suitable candidates for biological and NLO applications.

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μ goodbreak= goodbreak- 1 / 2 goodbreak\times ((), italicEHOMO goodbreak+ italicELUMO),

η goodbreak= ((), italicELUMO goodbreak- italicEHOMO) / 2,

S goodbreak= 1 / ((), 2 η),

ω goodbreak= μ \begin{matrix} centertrue \\ 2 \end{matrix} / 2 η,

X goodbreak= goodbreak- ((), italicELUMO goodbreak+ italicEHOMO) / 2 .

…”

Section: Computational Methodologymentioning

confidence: 99%

Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis

Mehboob

Hussain

Jamil

et al. 2022

J of Physical Organic Chem

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“…To observe the electronic transitions, UV-vis spectroscopy is a powerful method, which also estimates the charge transfer probability in a compound and assignments of molecular orbitals corresponding to the transition ( Siddique et al, 2021 ). Both, experimental and theoretical tools are used to study the UV-Visible transitions.…”

Section: -(8-bromo-2-methyl-4-thioxo-3456-tetrahydro-2h-26-methanoben...mentioning

confidence: 99%

One-pot synthesis, X-ray crystal structure, and identification of potential molecules against COVID-19 main protease through structure-guided modeling and simulation approach

Bakri¹,

Курбанова²,

Siddique³

et al. 2022

Arabian Journal of Chemistry

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“…[1][2][3] It has already been reported that the use of organic p conjugated semiconducting materials as well as dye sensitizers in photovoltaics increases the power conversion efficiency (PCE) of solar cells up to 13%. 4,5 Despite of their low power conversion efficiencies compared to inorganic materials based photovoltaics, these materials are still promising candidates for photovoltaic applications due to their light weight and easy synthesizability. 2,4,[6][7][8][9] Fullerene based organic solar cells (OSCs) have attracted much attention due to their optimistic optoelectronic properties such as high electron affinity and mobility, remarkable power conversion efficiency (PCE) etc.…”

Section: Introductionmentioning

confidence: 99%

“…1–3 It has already been reported that the use of organic π conjugated semiconducting materials as well as dye sensitizers in photovoltaics increases the power conversion efficiency (PCE) of solar cells up to 13%. 4,5 Despite of their low power conversion efficiencies compared to inorganic materials based photovoltaics, these materials are still promising candidates for photovoltaic applications due to their light weight and easy synthesizability. 2,4,6–9…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of fused N-methyl-dithieno-pyrrole derivatives in the context of acceptor–donor–acceptor approach

Chutia

Kalita

2022

RSC Adv.

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Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

Abstract: We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

Cited by 50 publications

References 33 publications

Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis

Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis

One-pot synthesis, X-ray crystal structure, and identification of potential molecules against COVID-19 main protease through structure-guided modeling and simulation approach

Theoretical investigation of fused N-methyl-dithieno-pyrrole derivatives in the context of acceptor–donor–acceptor approach

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