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

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2023年 / 14卷 / 13期

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

页码：3343 / 3351

页数：9

共 50 条

[1] Ab initio studies on acene tetramers: Herringbone structure
Department of Chemistry, Gyeongsang National University, Jinju 660-701, Korea, Republic of
不详
不详
Bull. Korean Chem. Soc., 2007, 8 (1358-1362):
[2] Ab initio studies on acene tetramers:: Herringbone structure
Park, Young Hee
Yang, Kiyull
Kim, Yun-Hi
Kwon, Soon Ki
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2007, 28 (08) : 1358 - 1362
[3] Ab initio studies on acene tetramers :: Herringbone structure
Park, Young Hee
Yang, Kiyull
Kim, Yun Hi
Kwon, Soon Ki
RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B, 2006, 7A-B : 431 - +
[4] Electronic structure of two-dimensional crystals from ab initio theory
Lebegue, S.
Eriksson, O.
PHYSICAL REVIEW B, 2009, 79 (11):
[5] Electronic structure and excitations in oligoacenes from ab initio calculations
Kadantsev, ES
Stott, MJ
Rubio, A
JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (13):
[6] Ab initio structure solution by charge flipping
Oszlanyi, Gabor
Suto, Andras
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2004, 60 : S117 - S117
[7] Ab initio structure solution by charge flipping
Oszlányi, G
Süto, A
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2004, 60 : 134 - 141
[8] Ab-initio approach to the electronic structure of doped nano-crystals and clusters
Kulagin, N.
RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B, 2006, 7A-B : 908 - 908
[9] Ab initio calculations of the electronic structure of glucocorticoids
Kubli-Garfias, C
Vázquez-Ramírez, R
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 454 (2-3): : 267 - 275
[10] Ab initio Electronic Structure of Liquid Water
Chen, Wei
Ambrosio, Francesco
Miceli, Giacomo
Pasquarello, Alfredo
PHYSICAL REVIEW LETTERS, 2016, 117 (18)

← 1 2 3 4 5 →