期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 4, 期 13, 页码 2197-2201出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz401069f
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- Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
- Helios Solar Energy Research Center
- Scientific Discovery through Advanced Computing (SciDAC) Partnership program
- U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences
- Israel Science Foundation
- Lise Meitner Minerva Center for Computational Chemistry
- United States-Israel Binational Science Foundation (BSF)
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
The nature of low energy optical excitations, or excitons, in organic solids is of central relevance to many optoelectronic applications, including solar energy conversion. Excitons in solid pentacene, a prototypical organic semiconductor, have been the subject of many experimental and theoretical studies, with differing conclusions as to the degree of their charge-transfer character. Using first-principles calculations based on density functional theory and many-body perturbation theory, we compute the average electron-hole distance and quantify the degree of charge-transfer character within optical excitations in solid-state pentacene. We show that several low-energy singlet excitations are characterized by a weak overlap between electron and hole and an average electron-hole distance greater than 6 angstrom. Additionally, we show that the character of the lowest-lying singlet and triplet excitons is well-described with a simple analytic envelope function of the electron-hole distance.
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