Ambipolar charge-transport properties in 4,10-dihalogenated anthanthrone crystals: a theoretical study
文献类型：期刊论文
| 作者 | Tu, Zeyi1,2,3; Huang, Xuri1; Yi, Yuanping2,3 |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY C
 |
| 出版日期 | 2015 |
| 卷号 | 3期号:9页码:1913-1921 |
| ISSN号 | 2050-7526 |
| DOI | 10.1039/c4tc02689f |
| 英文摘要 | The charge-transport parameters in three 4,10-dihalogenated anthanthrones (AAOs) are investigated by means of density functional theory (DFT) and molecular dynamics (MD) calculations. Our calculations point to similar hole and electron reorganization energies for each molecule. Significant electronic couplings and bandwidths (particularly for electron transport) are found along the parallel p-p stacking directions in all the dihalogenated AAO crystals. The calculated effective masses are small or moderate for both holes and electrons. Especially for the iodinated AAO crystals, remarkable ambipolar charge transport can be anticipated due to the smallest and similar effective masses for holes and electrons (both are around 1.0 m(0)). In addition, due to the presence of two small effective masses, two-dimensional charge transport would take place for electrons in the chlorinated AAO crystal and for both holes and electrons in the iodinated AAO crystal. Also, our calculations reveal large nonlocal electron-phonon couplings along the pi-stacks in the brominated AAO and, in particular, the chlorinated AAO crystals, which can further improve the balance in transport of holes and electrons. |
| 语种 | 英语 |
| WOS记录号 | WOS:000349759000005 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/53287]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Huang, Xuri |
| 作者单位 | 1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 3.Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tu, Zeyi,Huang, Xuri,Yi, Yuanping. Ambipolar charge-transport properties in 4,10-dihalogenated anthanthrone crystals: a theoretical study[J]. JOURNAL OF MATERIALS CHEMISTRY C,2015,3(9):1913-1921. |
| APA | Tu, Zeyi,Huang, Xuri,&Yi, Yuanping.(2015).Ambipolar charge-transport properties in 4,10-dihalogenated anthanthrone crystals: a theoretical study.JOURNAL OF MATERIALS CHEMISTRY C,3(9),1913-1921. |
| MLA | Tu, Zeyi,et al."Ambipolar charge-transport properties in 4,10-dihalogenated anthanthrone crystals: a theoretical study".JOURNAL OF MATERIALS CHEMISTRY C 3.9(2015):1913-1921. |
入库方式： OAI收割
来源：化学研究所
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