Citation: LIU Shu-Juan, MA Ting-Chun, XU Wen-Juan, LIU Xiang-Mei, ZHAO Qiang, HUANG Yan-Qin, HUANG Wei. Optoelectronic Properties for Main Group Element-Bridged Ladder Compounds[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB201208272 shu

Optoelectronic Properties for Main Group Element-Bridged Ladder Compounds

1.
Key Laboratory for Organic Electronics & Information Displays and Institute of Advanced Materials (IAM), Nanjing University of Posts & Telecommunications, Nanjing 210046, P. R. China

Received Date: 25 June 2012
Available Online: 27 August 2012
Fund Project: 国家重点基础研究发展计划(2009CB930601, 2012CB933301) (2009CB930601, 2012CB933301) 国家自然科学基金(21174064, 21171098) (21174064, 21171098) 教育部创新团队(IRT1148) (IRT1148) 江苏省国际合作计划-重点国别和地区研发合作项目(BZ2010043) (BZ2010043) 南京邮电大学基金(NY210029) (NY210029)

Ladder-type π-conjugated molecules with fully ring-fused structures have fascinating optoelectronic properties because the flattened π-conjugated framework can eliminate conformational disorder and effectively enhance π-conjugation. Their optoelectronic properties can be modified by incorporating main group elements into the ladder skeleton. Heteroatom-bridges not only stiffen the skeleton but also contribute to the electronic structure through orbital interaction between the main group elements and the π-conjugated skeleton. Herein, the structural, electronic, and optical properties of bisand tetrakis-bridged (C, Si or P-bridged) stilbene derivatives were investigated by density functional theory (DFT) and time-dependent DFT (TDDFT) to provide theoretical understanding and predictions for these compounds. The electronic structures of these π-conjugated skeletons could be tuned by the incorporated elements. Compared with bis-bridged analogs, tetrakis-bridged derivatives exhibited substantial red shifts in the absorption and shorter radiative lifetimes because of extended π-conjugation. In addition, the energy barrier for the injection and transport rates of the holes and electrons was evaluated using ionization potentials, electronic affinities, and reorganization energies (λ). Compared to bis-bridged analogs, tetrakis-bridged derivatives exhibit higher accepting abilities for both holes and electrons.
- Density functional theory,
- Electronic properties,
- Ladder-type molecules,
- Main group element,
- Photophysical property
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