Impact of Electron De localization on the Nature of the Charge-Transfer States in Model Pentacene/C-60 Interfaces: A Density Functional Theory Study
文献类型：期刊论文
| 作者 | Yang, Bing; Yi, Yuanping; Zhang, Cai-Rong; Aziz, Saadullah G.; Coropceanu, Veaceslav; Bredas, Jean-Luc |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
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| 出版日期 | DEC 4 2014 |
| 卷号 | 118期号:48页码:27648-27656 |
| 英文摘要 | We present a multiscale modeling of the infrared optical properties of the rubrene crystal. The results are in very good agreement with the experimental data that point to nonmonotonic features in the optical conductivity spectrum and small optical effective masses. We find that, in the static-disorder approximation, the nonlocal electron-phonon interactions stemming from low-frequency lattice vibrations can decrease the optical effective masses and lead to lighter quasiparticles. On the other hand, the charge-transport and infrared optical properties of the rubrene crystal at room temperature are demonstrated to be governed by localized carriers driven by inherent thermal disorders. Our findings underline that the presence of apparently light carriers in high-mobility organic semiconductors does not necessarily imply bandlike transport. |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/38591]  |
| 专题 | 化学研究所_其它 |
| 推荐引用方式 GB/T 7714 | Yang, Bing,Yi, Yuanping,Zhang, Cai-Rong,et al. Impact of Electron De localization on the Nature of the Charge-Transfer States in Model Pentacene/C-60 Interfaces: A Density Functional Theory Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,DEC ,118(48):27648-27656. |
| APA | Yang, Bing,Yi, Yuanping,Zhang, Cai-Rong,Aziz, Saadullah G.,Coropceanu, Veaceslav,&Bredas, Jean-Luc.(DEC ).Impact of Electron De localization on the Nature of the Charge-Transfer States in Model Pentacene/C-60 Interfaces: A Density Functional Theory Study.JOURNAL OF PHYSICAL CHEMISTRY C,118(48),27648-27656. |
| MLA | Yang, Bing,et al."Impact of Electron De localization on the Nature of the Charge-Transfer States in Model Pentacene/C-60 Interfaces: A Density Functional Theory Study".JOURNAL OF PHYSICAL CHEMISTRY C 118.48(DEC ):27648-27656. |
入库方式： OAI收割
来源：化学研究所
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