Embedding effects on charge-transport parameters in molecular organic materials

Filippo Lipparini; Benedetta Mennucci

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Embedding effects on charge-transport parameters in molecular organic materials

机译：嵌入对分子有机材料中电荷传输参数的影响

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We present a generalized version of the tight-binding approach to determine the electronic coupling parameter in charge (hole) transport phenomena in organic materials. The main novelty of this approach is that the "embedding effects" of the environment (either a solvent or a crystal packing) can be explicitly included in the calculation by considering an embedded dimer. One of the main features shown by the application of the method to both model systems and oligoacene crystals is that the routinely used "energy splitting in a dimer" approximation gives reasonable results even if the transfer units are not equivalent by symmetry but the embedding effects are properly taken into account.

机译：我们提出了紧束缚方法的广义形式，以确定有机材料中电荷（空穴）传输现象中的电子耦合参数。这种方法的主要新颖之处在于，可以通过考虑嵌入的二聚体将环境（溶剂或晶体堆积）的“嵌入效应”明确包含在计算中。该方法对模型系统和低聚并苯晶体的应用所显示的主要特征之一是，即使转移单元在对称性上不等价，但嵌入效果却很好，通常使用的“二聚体能量分裂”近似法仍能给出合理的结果。适当考虑。

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《The Journal of Chemical Physics》 |2007年第14期|共7页
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Filippo Lipparini; Benedetta Mennucci;
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1. Embedding effects on charge-transport parameters in molecular organic materials [J] . Filippo Lipparini, Benedetta Mennucci The Journal of Chemical Physics . 2007,第14期

机译：嵌入对分子有机材料中电荷传输参数的影响
2. Thermally stable organic electroluminescent device using novel amorphous molecular charge-transport materials, 4,4 ',4 ''-tris[bis(4 '-tert-butylbiphenyl-4-yl)amino]triphenylamine and 4,4 ',4 ''-tri(N-carbazolyl)triphenylamine [J] . Ogawa H., Shirota Y., Inada H. Macromolecular symposia . 1998,第0期

机译：使用新型非晶态分子电荷传输材料，4,4'，4''-三[双（4'-叔丁基联苯-4-基）氨基]三苯胺和4,4'，4''的热稳定有机电致发光器件-三（N-咔唑基）三苯胺
3. Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors - art. no. JA061827H [J] . Valeev EF, Coropceanu V, da Silva DA, Journal of the American Chemical Society . 2006,第30期

机译：电子极化对分子有机半导体中电荷传输参数的影响-艺术没有。 JA061827H
4. Development of New Hole-Transporting Amorphous Molecular Materials for Organic Electroluminescent Devices and Their Charge-Transport Properties [C] . Yasuhiko Shirota, Kenji Okumoto, SPIE-The International Society for Optical Engineering Conference on organic light-emitting materials and devices . 2001

机译：开发用于有机电致发光器件的新空穴式非晶分子材料及其电荷运输性能
5. Theoretical characterization of the charge-transport and electroluminescence properties of pi-conjugated organic materials. [D] . Salman, Seyhan. 2009

机译：π共轭有机材料的电荷传输和电致发光特性的理论表征。
6. Hybrid Materials Based on the Embedding of Organically Modified Transition Metal Oxoclusters or Polyoxometalates into Polymers for Functional Applications: A Review [O] . Mauro Carraro, Silvia Gross 2014

机译：基于将有机改性的过渡金属氧簇或多金属氧酸盐嵌入聚合物中以用于功能性应用的杂化材料：综述
7. Effect of Electronic Polarization on Charge-Transport Parameters in Molecular Organic Semiconductors [O] . -1

机译：电子极化对分子有机半导体电荷传输参数的影响
8. Physical and Chemical Parameters Affecting the Damping of Capillary Water Waves by Monomolecular Layers of Organic Materials [R] . Garrett, W. D. 1964

机译：影响有机材料单分子层阻尼毛细水波的物理和化学参数

Embedding effects on charge-transport parameters in molecular organic materials

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