Charge Localization in Acene Crystals from Ab Initio Electronic Structure

被引:6
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
相关论文
共 122 条
[1]   Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].
Adamo, C ;
Barone, V .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6158-6170
[2]   Defect levels through hybrid density functionals: Insights and applications [J].
Alkauskas, Audrius ;
Broqvist, Peter ;
Pasquarello, Alfredo .
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2011, 248 (04) :775-789
[3]   Importance of vibrational anharmonicity for electron-phonon coupling in molecular crystals [J].
Alvertis, Antonios M. ;
Engel, Edgar A. .
PHYSICAL REVIEW B, 2022, 105 (18)
[4]   The role of polymorphism in organic thin films: oligoacenes investigated from first principles [J].
Ambrosch-Draxl, Claudia ;
Nabok, Dmitrii ;
Puschnig, Peter ;
Meisenbichler, Christian .
NEW JOURNAL OF PHYSICS, 2009, 11
[5]   Strong Hole Trapping Due to Oxygen Dimers in BiVO4: Effect on the Water Oxidation Reaction [J].
Ambrosio, Francesco ;
Wiktor, Julia .
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2019, 10 (22) :7113-7118
[6]   Origin of low electron-hole recombination rate in metal halide perovskites [J].
Ambrosio, Francesco ;
Wiktor, Julia ;
De Angelis, Filippo ;
Pasquarello, Alfredo .
ENERGY & ENVIRONMENTAL SCIENCE, 2018, 11 (01) :101-105
[7]   Polarization at the gold/pentacene interface [J].
Amy, F ;
Chan, C ;
Kahn, A .
ORGANIC ELECTRONICS, 2005, 6 (02) :85-91
[8]   Functionalized acenes and heteroacenes for organic electronics [J].
Anthony, John E. .
CHEMICAL REVIEWS, 2006, 106 (12) :5028-5048
[9]   Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation [J].
Atalla, Viktor ;
Zhang, Igor Ying ;
Hofmann, Oliver T. ;
Ren, Xinguo ;
Rinke, Patrick ;
Scheffler, Matthias .
PHYSICAL REVIEW B, 2016, 94 (03)
[10]   BANDGAP-DETERMINATION FROM AUTOIONIZATION DATA IN MOLECULAR-CRYSTALS [J].
BAESSLER, H ;
KILLESREITER, H .
MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 1973, 24 (1-2) :21-31