期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 14, 期 13, 页码 3343-3351出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.3c00191
关键词
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The performance of Koopmans-compliant hybrid functionals in reproducing the electronic structure of organic crystals is examined. The calculated band gaps are in agreement with the GW method but at a lower computational cost. The impact of these results on the transport properties of acene crystals is discussed.
The performance of Koopmans-compliant hybrid functionals in reproducing the electronic structure of organic crystals is tested for a series of acene crystals. The calculated band gaps are found to be consistent with those achieved with the GW method at a fraction of the computational cost and in excellent accord with the experimental results at room temperature, when including the thermal renormalization. The energetics of excess holes and electrons reveals a struggle between polaronic localization and band-like delocalization. The consequences of these results on the transport properties of acene crystals are discussed.
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