A computational proof toward correlation between the theoretical chemical concept of electrophilicity index for the acceptors of C60 and C70 fullerene derivatives with the open-circuit voltage of polymer-fullerene solar cells

Anafcheh, Maryam; Ghafouri, Reza; Hadipour, Nasser L.

doi:10.1016/j.solmat.2012.05.015

Cited by 27 publications

(20 citation statements)

References 51 publications

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“…2 Solar cells are ideal alternatives to the traditional energy sources such as coal and oil. 3,7 When light irradiates on the PSCs, the semiconducting donor and acceptor materials in the photoactive layer absorb photons to form excitons (bounded electron-hole pairs), then the excitons diffuse to the donor/acceptor interfaces where the excitons dissociate into electrons on the lowest unoccupied molecular orbital (LUMO) level of the acceptor and holes on the highest occupied molecular orbital (HOMO) level of the donor. 6 Combining an electron-deficient compound (acceptor) and an electron-rich conjugated polymer (donor) leads to formation of film which contains high donor-acceptor interfacial areas.…”

Section: Introductionmentioning

confidence: 99%

“…When the film is placed between proper electrodes it demonstrates the photovoltaic effect and the resulting valuable device is identified as BHJ solar cell. 7 Recently significant research efforts have already been put into developing large-area technologies for polymer:fullerene BHJ solar cells with record power conversion efficiency (PCE) approaching 6%. The dissociated electrons and holes then move to and are collected by negative and positive electrode, respectively, to realize the photon-to-electron conversion.…”

Section: Introductionmentioning

confidence: 99%

“…10,11 In this way, the electron acceptors are of the same importance as that of the electron donors for raising the efficiency of PSCs. 7,[15][16][17][18][19][20] Although some n-type conjugated polymers with stronger visible absorption have been applied as acceptors in the PSCs, [21][22][23][24][25] the fullerene derivatives PC 60 BM still dominate the acceptors in the PSCs for their high efficiency. Among various acceptor substances, fullerenes with inherent high electron affinity and being able to transport charges effectively have been introduced as intriguing acceptors for BHJ solar cells.…”

Section: Introductionmentioning

confidence: 99%

“…Among various acceptor substances, fullerenes with inherent high electron affinity and being able to transport charges effectively have been introduced as intriguing acceptors for BHJ solar cells. 7,27 Moreover, [11][12][13][14] Different combinations of donor and acceptor materials have been used to make the active layer of polymer:fullerene BHJ solar cells.…”

Section: Introductionmentioning

confidence: 99%

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Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells – a DFT study

Mohajeri

Omidvar

2015

Phys. Chem. Chem. Phys.

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Fossil fuel alternatives, such as solar energy, are moving to the forefront in a variety of research fields. Polymer solar cells (PSCs) hold promise for their potential to be used as low-cost and efficient solar energy converters. PSCs have been commonly made from bicontinuous polymer:fullerene composites or so-called bulk heterojunctions. The conjugated polymer donors and the fullerene derivative acceptors are the key materials for high performance PSCs. In the present study, we have performed density functional theory calculations to investigate the electronic structures and magnetic properties of several representative C60 fullerene derivatives, seeking ways to improve their efficiency as acceptors of photovoltaic devices. In our survey, we have successfully correlated the LUMO energy level as well as chemical hardness, hyper-hardness, nucleus-independent chemical shift, and static dipole polarizability of PC60BM-like fullerene derivative acceptors with the experimental open circuit voltage of the photovoltaic device based on the P3HT:fullerene blend. The obtained structure-property correlations allow finding the best fullerene acceptor match for the P3HT donor. For this purpose, four new fullerene derivatives are proposed and the output parameters for the corresponding P3HT-based devices are predicted. It is found that the proposed fullerene derivatives exhibit better photovoltaic properties than the traditional PC60BM acceptor. The present study opens the way for manipulating fullerene derivatives and developing promising acceptors for solar cell applications.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells – a DFT study

Mohajeri

Omidvar

2015

Phys. Chem. Chem. Phys.

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“…Furthermore, the interest in fullerenes has recently boosted due to the application in solar cells [6][7][8].…”

Section: Introductionmentioning

confidence: 99%

Higher fullerenes: Compositional analysis by EDXD and molecular dynamics

Carbone¹,

Gontrani

2014

AIP Conference Proceedings

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Abstract. A carbon soot of higher fullerenes was studied by Energy Dispersive X-ray Diffraction (EDXD) aiming at defining the overall structure as accurately as possible to define the overall structure, without lengthy separation and purification procedures. EDXD pattern was compared with model curves obtained for single homogeneous fullerenes already crystallized and for the hypothesized C180. All fullerenes contribute to the overall experimental curve to different extents, with C96 giving the best agreement. The presence of even higher fullerenes is very likely, since the hypothesized C180 gives a very good match as well.

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Electrophilicity index revisited

Pal

Chattaraj

2022

J Comput Chem

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This review aims to be a comprehensive, authoritative, critical, and accessible review of general interest to the chemistry community; because the electrophilicity index is a very useful global reactivity descriptor defined within a conceptual density functional theory framework. Our group has also introduced electrophilicity based new global and local reactivity descriptors and also new associated electronic structure principles, which are important indicators of structure, stability, bonding, reactivity, interactions, and dynamics in a wide variety of physico‐chemical systems and processes. This index along with its local counterpart augmented by the associated electronic structure principles could properly explain molecular vibrations, internal rotations and various types of chemical reactions. The concept of the electrophilicity index has been extended to dynamical processes, excited states, confined environment, spin‐dependent and temperature‐dependent situations, biological activity, site selectivity, aromaticity, charge removal and acceptance, presence of external perturbation through solvents, external electric and magnetic fields, and so forth. Although electrophilicity and its local variant can adequately interpret the behavior of a wide variety of systems and different physico‐chemical processes involving them, their predictive potential remains to be explored. An exhaustive review on all these aspects will set the tone of the future research in that direction.

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A computational proof toward correlation between the theoretical chemical concept of electrophilicity index for the acceptors of C60 and C70 fullerene derivatives with the open-circuit voltage of polymer-fullerene solar cells

Cited by 27 publications

References 51 publications

Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells – a DFT study

Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells – a DFT study

Higher fullerenes: Compositional analysis by EDXD and molecular dynamics

Electrophilicity index revisited

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