Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene
被引:260
作者:
Nan, Guangjun
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Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R ChinaChinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China
Nan, Guangjun
[1
]
Yang, Xiaodi
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机构:
Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R ChinaChinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China
Yang, Xiaodi
[1
]
Wang, Linjun
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Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R ChinaChinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China
Wang, Linjun
[1
]
Shuai, Zhigang
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Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China
Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R ChinaChinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China
Shuai, Zhigang
[1
,2
]
Zhao, Yi
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机构:
Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China
Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R ChinaChinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China
Zhao, Yi
[3
,4
]
机构:
[1] Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China
[2] Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
[3] Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China
[4] Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R China
ab initio calculations;
hole mobility;
hopping conduction;
organic semiconductors;
random processes;
ELECTRON-TRANSFER REACTIONS;
SINGLE-CRYSTAL PENTACENE;
ORGANIC SEMICONDUCTORS;
MOLECULAR-CRYSTALS;
TRANSFER INTEGRALS;
HOLE TRANSFER;
MOBILITY;
TRANSISTORS;
PARAMETERS;
DYNAMICS;
D O I:
10.1103/PhysRevB.79.115203
中图分类号:
T [工业技术];
学科分类号:
08 ;
摘要:
The mechanism of charge transport in organic materials is still controversial from both experimental and theoretical perspectives. At room temperature, molecular deformations interact strongly with the charge carrier both through intermolecular and intramolecular phonons, suggesting a thermally activated hopping mechanism as described by the Marcus electron transfer theory. However, several experimental measurements have indicated that the electronic transport behaves in a "bandlike" manner, as indicated by a decrease in mobility with increasing temperature, in contradiction to the Marcus description. Bandlike first-principles calculations based on the Holstein-Peierls model tend to overestimate the charge mobility by about 2 orders of magnitude. Here, a hopping model is derived that not only quantitatively describes the charge mobility but also explains the observed bandlike behavior. This model uses the quantum version of charge-transfer theory coupled with a random-walk simulation of charge diffusion. The results bridge the gap between the two extreme mechanisms. This first-principles method predicts the room-temperature hole mobilities to be 2.4, 2.0, and 0.67 cm(2)/V s, for rubrene, pentacene, and tetracene, respectively, in good agreement with experiment.
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