期刊
ORGANIC ELECTRONICS
卷 13, 期 7, 页码 1229-1236出版社
ELSEVIER
DOI: 10.1016/j.orgel.2012.03.033
关键词
Organic semiconductor; Dibenzo-tetrathiafulvalene; Marcus charge transfer rate; Charge mobility; Density functional theory
资金
- Major State Basic Research Development Programs of China [2011C BA00701]
- National Natural Science Foundation of China [21003030, 20973049]
- China Postdoctoral Science Foundation [20110490 102]
The organic semiconductor dibenzo-tetrathiafulvalene (DBTTF) has presented different polymorphs in solid packing, but the structure-property relationship is little clarified in the literature which is important for the design of high-performance organic semiconductors. In this study, the charge transport in DBTTF crystals for the alpha phase and beta phase is investigated from the first-principles calculations and the Marcus charge transfer theory. The one-, two-and three-dimensional mobilities are obtained simultaneously from a set of identical trajectories with an improved random walk technique. It is found that the alpha-phase crystal presents a smaller three-dimensional mobility than that in the beta-phase crystal although the mobility is much large along the c axis in the alpha-phase crystal. This is attributed to that the electronic couplings are mainly confined within the c axis for the alpha-DBTTF while the electronic couplings are more uniform in the three-dimensional space for the beta-DBTTF which thus provides more transport pathways for the charge transport. As a result, the beta-DBTTF may have a larger potential for practical applications in organic electronics. (C) 2012 Elsevier B. V. All rights reserved.
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