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首页> 外文期刊>Advanced Functional Materials >Electronic Structure and Geminate Pair Energetics at Organic-Organic Interfaces: The Case of Pentacene/C_(60) Heterojunctions
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Electronic Structure and Geminate Pair Energetics at Organic-Organic Interfaces: The Case of Pentacene/C_(60) Heterojunctions

机译：有机-有机界面的电子结构和双联对高能能：并五苯/ C_（60）异质结的情况

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摘要

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/C_(60) 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 C_(60) molecules, which by virtue of their symmetry possess no quadrupole. Consequently, at a pentacene/C_(60) interface, both the vacuum-level shift and geminate pair dissociation critically depend on the orientation of the pentacene π-system relative to the adjacent C_(60).
机译：有机半导体的特征在于局部状态，其能量主要取决于与其直接分子环境之间的静电相互作用。结果，不同有机半导体之间的异质结处的能量分布的细节不能简单地从各个半导体中得出，并且到目前为止，它们仍在很大程度上未被探索。在这里，进行微静电计算以阐明电子结构的性质和并五苯/ C_（60）界面上的成对对高能学，作为供体分子和富勒烯电子受体之间界面的原型。分子四极矩的大小和方向取决于材料的选择，晶体的方向和半导体的热力学生长参数，它们决定了界面能。四极不仅会与电荷载流子产生直接的静电相互作用，而且，四极场在界面处的不连续会引起永久性界面偶极子。这种不连续性对于与C_（60）分子的界面尤为突出，C_（60）分子由于其对称性而没有四极子。因此，在并五苯/ C_（60）界面处，真空能级移动和双联对解离均主要取决于并五苯π系统相对于相邻C_（60）的取向。

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  • 来源
    《Advanced Functional Materials》 |2009年第23期|3809-3814|共6页
  • 作者

    Stijn Verlaak; David Beljonne; David Cheyns; Cedric Rolin; Mathieu Linares; Frederic Castet; Jerome Comil; Paul Heremans;

  • 作者单位

    IMEC vzw Kapeldreef 75, 3001 Leuven (Belgium);

    Chemistry of Novel Materials University of Mons Hainaut 20, Place du Parc, 7000 Mons (Belgium);

    IMEC vzw Kapeldreef 75, 3001 Leuven (Belgium);

    IMEC vzw Kapeldreef 75, 3001 Leuven (Belgium);

    Department of Physics, Chemistry and Biology, IFM Linkoping University 581 83 Linkoeping (Sweden);

    Institut des Sciences Moleculaires Universite Bordeaux I 351 cours de la Liberation, 33405 Talence (France);

    Chemistry of Novel Materials University of Mons Hainaut 20, Place du Parc, 7000 Mons (Belgium);

    IMEC vzw Kapeldreef 75, 3001 Leuven (Belgium) ESAT, Katholieke Universiteit Leuven Kasteelpark Arenberg 10 B-3001 Leuven (Belgium);

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