Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells

Afzal, Zainab; Hussain, Riaz; Khan, Muhammad Usman; Khalid, Muhammad; Iqbal, Javed; Alvi, Muhammad Usman; Adnan, Muhammad; Ahmed, Mohammad Bashir; Mehboob, Muhammad Yasir; Hussain, Munawar; Tariq, Chaudhary Jahrukh

doi:10.1007/s00894-020-04386-5

Cited by 102 publications

(45 citation statements)

References 62 publications

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“…In this study,e xternal reorganizational energy is ignored as it does not contribute significantly and is much smaller.E quations (1) and (2) are helpful for computing the reorganizational energy of holes and electrons. [27][28][29][30]…”

Section: Computationalmethodologymentioning

confidence: 99%

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

Janjua

2021

Chemistry A European J

103

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Perovskite solar cells have gained immense interest from researchers owing to their good photophysical properties, low-costp roduction,a nd high powerc onversion efficiencies. Hole transport materials (HTMs) play ad ominant role in enhancing the powerc onversion efficiencies (PCEs) and long diffusion length of holes and electrons in perovskite solar cells. In hole transportm aterials, modification of p-linkers has proved to be an efficient approach fore nhancing the overall PCE of perovskite solar cells. In this work, plinker modification of ar ecently synthesized HÀBi molecule (R)i sa chieved with novel p-linkers. After structural modifications, ten novel HTMs (HB1-HB10)w ith aD ÀpÀDb ackbone are obtained. The structure-propertyr elationship, ando ptoelectronic and photovoltaic characteristics of thesen ewly designed hole transport materials are examined comprehensively and compared with reference molecules. In addition, different geometric parameters are also examined with the assistance of density functional theory (DFT) and time-dependent DFT.A ll the designed molecules exhibit narrow HOMO-LUMO energy gaps (E g = 2.82-2.99 eV) compared with the R molecule (E g = 3.05 eV). The designed molecules express redshifting in their absorption spectra with low valueso fe xcitation energy, which in return offer high power conversion efficiencies. Further, density of states and molecular electrostatic potential analysis is performed to locate the differentc harge sites in the molecules. The reorganizational energies of holes and electrons are found to have good values, suggesting that thesen ovel designed molecules are efficient hole transport materials for perovskite solar cells. In addition, the low binding energy values of the designed molecules (compared with R)o ffer high current charged ensity.F inally,c omplex study of HB9:PC 61 BM is also undertaken to understand the charget ransfer between the molecules of the complex.T he resultso fa ll analyses advocate that these novel designed HTMs are promising candidates for the constructiono ffuture high-performance perovskite solarcells.

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Section: Computationalmethodologymentioning

confidence: 99%

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

Janjua

2021

Chemistry A European J

103

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“…As external environmental changes do not contribute much, we are neglecting the external reorganizational energy in our report. With the aid of following equations, we can calculate the reorganization energies of the electron ( λ e ) and hole ( λ h ), [ 27–29 ]

italicλe = ([], {Eo}^{-} - E_{-}) + ([], E_{-}^{o} - E_{o})

λ_{h} = ([], {E_{o}}^{+} - E_{+}) + ([], E_{+}^{o} - E_{o})

…”

Section: Computational Detailmentioning

confidence: 99%

Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells

Khan

Mehboob

Hussain

et al. 2020

Int J of Quantum Chemistry

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The development of organic electron acceptor materials is one of the key factors for realizing high-performance organic solar cells (OSCs). Nonfullerene electron acceptors, compared to traditional fullerene acceptor materials, have gained much impetus owing to their better optoelectronic tunabilities and lower cost, as well as higher stability. Therefore, 5 three-dimensional (3D) cross-shaped acceptor materials having a spirobifullerene core flanked with 2,1,3-benzothiadiazole are designed from a recently synthesized highly efficient acceptor molecule SF(BR) 4 and are investigated in detail with regard to their use as acceptor molecules in OSCs. The density functional theory (DFT) and time-dependent DFT (TDDFT) calculations have been performed for the estimation of frontier molecular orbital (FMO) analysis, density of states analysis, reorganization energies of electron and hole, dipole moment, opencircuit voltage, photo-physical characteristics, and transition density matrix analysis. In addition, the structure-property relationship is studied, and the influence of end-capped acceptor modifications on photovoltaic, photo-physical, and electronic properties of newly selected molecules (H1-H5) is calculated and compared with reference (R) acceptor molecule SF(BR) 4. The structural tailoring at terminals was found to effectively tune the FMO band gap, energy levels, absorption spectra, open-circuit voltage, reorganization energy, and binding energy value in selected molecules H1 to H5. The 3D cross-shaped molecules H1 to H5 suppress the intermolecular aggregation in PTB7-Th blend, which leads to high efficiency of acceptor material H1 to H5 in OSCs. Consequently, better optoelectronic properties are achieved from designed molecules H1 to H5. It is proposed that the conceptualized molecules are superior than highly efficient spirobifullerene core-based SF(BR) 4 acceptor molecules and, thus, are recommended to experiments for future developments of highly efficient solar cells.

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“…Gaussian 09 suit of program was used for conducting entire calculations, whereas GaussView 5.0 software [33] aids for the featuring of results. Initially, DFT and TDDFT calculations are carried out on reference molecule (R) using four functionals B3LYP, [34] MPW1PW91, [35] CAM-B3LYP, [36] and ωB97XD [37] combined with 6-31G(d,p) [38][39][40][41] basis set. Result of maximum absorption of reference molecule (R) at above-mentioned levels of theory was compared with experimentally recorded maxima of R. After careful evaluation of absorption maxima (λ max ) with reported experimental value, the MPW1PW91 method in conjunction with 6-31G(d,p) basis set was chosen for further computational analysis because of its nearest correspondence with experimental result of reference R. Hence, the simulated data of the absorption spectrum for all designed structures FH1-FH5 obtained at same level MPW1PW91/6-31G(d,p) of theory.…”

Section: Computational Detailmentioning

confidence: 99%

“…In addition, valuable literature also suggested that these four functionals with 6-31G(d,p) basis set were extensively used for evaluation of best method with 6-31G (d,p) basis set. [38][39][40][41]44] 3.2 | FMO analysis FMO analysis of R and selected compounds FH1, FH2, FH3, FH4, and FH5 are performed at MPW1PW91 level of theory combined with 6-31G(d,p) basis set. The optimized geometries of designed and reference molecules calculated at same method are shown in Figure 2.…”

Section: Chemistry Of Moleculesmentioning

confidence: 99%

Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells

Khan

Mehboob

Hussain

et al. 2020

J of Physical Organic Chem

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End‐capped modification is a convenient strategy to enhance the photovoltaic and electronic properties of fullerene‐free acceptor materials. In this report, five novel star‐shaped three‐dimensional acceptor molecules FH1–FH5 are designed by end‐capped modifications of recently synthesized star‐shaped Tr (Hex)6‐3BR molecule. The enhancement in the photovoltaic, electronic, and photophysical properties of designed molecules is examined with the aid of density functional theory (DFT) and time‐dependent DFT (TDDFT). The MPW1PW91 functional in conjunction with 6‐31G(d,p) basis set of DFT/TDDFT is employed in order to compute various key parameters including frontier molecular orbitals analysis, absorption maxima, and binding energy along with transition density matrix, open‐circuit voltage, excitation energy, charge mobilities (electron and hole reorganizational energies), density of states, charge transfer with respect to HOMOPTB7‐Th–LUMOacceptor, and dipole moment. Red shifting in absorption spectra of acceptor materials is the most important reason for increasing efficiency of organic solar cells. A red shift in absorption spectra of all designed molecules is noted with low excitation energy. Designed molecules FH1–FH5 exhibit narrow energy gap with high electron mobility as compared with Tr (Hex)6‐3BR molecule. Among all designed molecules, FH4 is proved to be the best candidate for fullerene free organic solar cells because of narrow band gap, high charge mobility, high dipole moment, low excitation, and binding energy along with a red shift in absorption spectrum. Moreover, all designed molecules offer high current charge density as compared with Tr (Hex)6‐3BR. These results indicate that all star‐shaped conceptual molecules (FH1–FH5) are ideal aspirants for construction of future organic solar cells.

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Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells

Cited by 102 publications

References 62 publications

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells

Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells

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