Stacked organic solar cells based on pentacene and C60

Cheyns, David; Gommans, Hans; Odijk, Mathieu; Poortmans, Jef; Heremans, Paul

doi:10.1016/j.solmat.2006.11.002

Cited by 67 publications

(47 citation statements)

References 21 publications

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“…Pentacene and C 60 are archetypical materials, whose heterojunction forms a reasonably well-characterized donor-acceptor pair used in devices. [16][17][18] Our results provide new insights into the physics of such organic donor-acceptor interfaces, and most importantly on geminate pair dissociation at such interfaces.…”

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confidence: 76%

Electronic Structure and Geminate Pair Energetics at Organic–Organic Interfaces: The Case of Pentacene/C₆₀ Heterojunctions

Verlaak

Beljonne

Cheyns

et al. 2009

Adv Funct Materials

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218

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Organic semiconductors are characterized by localized states whose energies are predominantly determined by electrostatic interactions with their immediate molecular environment. As a result, the details of the energy landscape at heterojunctions between different organic semiconductors cannot simply be deduced from those of the individual semiconductors, and they have so far remained largely unexplored. Here, microelectrostatic computations are performed to clarify the nature of the electronic structure and geminate pair energetics at the pentacene/C60 interface, as archetype for an interface between a donor molecule and a fullerene electron acceptor. The size and orientation of the molecular quadrupole moments, determined by material choice, crystal orientation, and thermodynamic growth parameters of the semiconductors, dominate the interface energetics. Not only do quadrupoles produce direct electrostatic interactions with charge carriers, but, in addition, the discontinuity of the quadrupole field at the interface induces permanent interface dipoles. That discontinuity is particularly striking for an interface with C60 molecules, which by virtue of their symmetry possess no quadrupole. Consequently, at a pentacene/C60 interface, both the vacuum‐level shift and geminate pair dissociation critically depend on the orientation of the pentacene π‐system relative to the adjacent C60.

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confidence: 76%

Electronic Structure and Geminate Pair Energetics at Organic–Organic Interfaces: The Case of Pentacene/C₆₀ Heterojunctions

Verlaak

Beljonne

Cheyns

et al. 2009

Adv Funct Materials

Self Cite

218

259

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“…The development of single-crystal organic field effect transistors (SCOFETs) makes it possible to explore intrinsic properties of these materials [9][10][11]. p-Type organic semiconductors such as pentacene, rubrene and derivatives of them have been investigated widely [12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27]. The recently improved theoretical understandings of organic semiconductors have even addressed the design rule of organics with high hole mobilities [28][29][30][31].…”

Section: Introductionmentioning

confidence: 99%

BODIPY derivatives as n-type organic semiconductors: Isomer effect on carrier mobility

Zhang

Chai

Zhao

2012

Organic Electronics

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“…Indeed, the diffusion length of excitons to the donor-acceptor interface is much shorter than the optical absorption length [11,12]. Therefore, efficient energy conversion for practical applications requires significant improvements of charge transport and transfer processes [13][14][15][16]. In this context, a deeper understanding of the underlying structural mechanismswhich are responsible for the formation of the columnar phase-is of considerable importance.…”

Section: Introductionmentioning

confidence: 99%

Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT6

et al. 2009

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We investigate the effect of structural fluctuations on charge transfer integrals, overlap integrals, and site energies in a system of two stacked molecular 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT 6 ), which is a model system for conducting devices in organic photocell applications. A density functional based computational study is reported. Accurate potential energy surface calculations are carried out using an improved meta-hybrid density functional to determine the most stable configuration of the two weakly bound HAT 6 molecules. The equilibrium parameters in terms of the twist angle and co-facial separation are calculated. Adopting the fragment approach within the Kohn-Sham density functional framework, these parameters are combined to a lateral slide, to mimic structural/ conformational fluctuations and variations in the columnar phase. The charge transfer and spatial overlap integrals, and site energies, which form the matrix element of the Kohn-Sham Hamiltonian are derived. It is found that these quantities are strongly affected by the conformational variations. The spatial overlap between stacked molecules is found to be of considerable importance since charge transfer integrals obtained using the fragment approach differ significantly from those using the dimer approach.

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Stacked organic solar cells based on pentacene and C60

Cited by 67 publications

References 21 publications

Electronic Structure and Geminate Pair Energetics at Organic–Organic Interfaces: The Case of Pentacene/C₆₀ Heterojunctions

Electronic Structure and Geminate Pair Energetics at Organic–Organic Interfaces: The Case of Pentacene/C₆₀ Heterojunctions

BODIPY derivatives as n-type organic semiconductors: Isomer effect on carrier mobility

Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT6

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Stacked organic solar cells based on pentacene and C60

Cited by 67 publications

References 21 publications

Electronic Structure and Geminate Pair Energetics at Organic–Organic Interfaces: The Case of Pentacene/C60 Heterojunctions

Electronic Structure and Geminate Pair Energetics at Organic–Organic Interfaces: The Case of Pentacene/C60 Heterojunctions

BODIPY derivatives as n-type organic semiconductors: Isomer effect on carrier mobility

Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT6

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Product

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Electronic Structure and Geminate Pair Energetics at Organic–Organic Interfaces: The Case of Pentacene/C₆₀ Heterojunctions

Electronic Structure and Geminate Pair Energetics at Organic–Organic Interfaces: The Case of Pentacene/C₆₀ Heterojunctions