期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 108, 期 25, 页码 8614-8621出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0495848
关键词
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We estimate the hole mobility for oligoacene crystals using quantum mechanics (QM) to calculate the reorganization energy and electron-transfer coupling matrix elements and molecular dynamics (MD) to do the thermal averaging. Using an incoherent transport model we calculate a hole mobility of 6.5 cm(2)/(V s) for pentacene crystals at 300 K. This can be compared to recent experimental results of 5 cm2/(V s). However, we find that an alternative packing into the crystal could lead to a hole mobility of 15.2 cm(2)/(V s). This suggests that current materials might still be improved by a factor of similar to3. Such calculations might be useful for finding solid-state structures that would increase the hole mobility for use in high-performance molecular devices.
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