Charge Localization in Acene Crystals from Ab Initio Electronic Structure

被引:8
作者
Ambrosio, Francesco [1 ,2 ]
Wiktor, Julia [3 ]
Landi, Alessandro [1 ]
Peluso, Andrea [1 ]
机构
[1] Univ Salerno, Dipartimento Chim & Biol Adolfo Zambelli, I-84084 Fisciano, SA, Italy
[2] Univ Basilicata, Dipartimento Sci, 10, I-85100 Potenza, Italy
[3] Chalmers Univ Technol, Dept Phys, S-41296 Gothenburg, Sweden
基金
瑞典研究理事会;
关键词
DENSITY-FUNCTIONAL THEORY; ORGANIC SEMICONDUCTORS; MOLECULAR-STRUCTURE; SINGLE-CRYSTALS; HARTREE-FOCK; MOBILITY; ENERGY; NAPHTHALENE; TRANSPORT; EXCHANGE;
D O I
10.1021/acs.jpclett.3c00191
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:3343 / 3351
页数:9
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