The behaviour of charge distributions in dielectric media

被引：14

作者：

van Duijnen, Piet Th. ^{[1
]}

de Gier, Hilde D. ^{[1
]}

Broer, Ria ^{[1
]}

Havenith, Remco W. A. ^{[1
,2
,3
]}

机构：

[1] Univ Groningen, Zernike Inst Adv Mat, NL-9747 AG Groningen, Netherlands

[2] Univ Groningen, Stratingh Inst Chem, NL-9747 AG Groningen, Netherlands

[3] Univ Ghent, Dept Inorgan & Phys Chem, Ghent Quantum Chem Grp, B-9000 Ghent, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 615卷

关键词：

DENSITY-FUNCTIONAL THEORY; ORGANIC SEMICONDUCTORS; SOLAR-CELLS; ATOMIC POLARIZABILITIES; MOLECULAR-CRYSTALS; DIPOLE INTERACTION; CONTINUUM MODEL; FORCE-FIELD; ENERGETICS; ENERGY;

D O I：

10.1016/j.cplett.2014.10.003

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：

Screened Coulomb interaction in dielectrics is often used as an argument for a lower exciton binding energy and easier exciton dissociation in a high dielectric material. In this paper, we show that at length scales of excitons (10-20 angstrom), the screened Coulomb law is invalid and a microscopic (quantum chemical) description is necessary to describe the medium effect on exciton dissociation. The exciton dissociation energy decreases with increasing dielectric constant, albeit deviating from the inversely proportional relationship. The electron-hole interaction energy, approximated with a point charge model, is apparently not affected by the dielectric constant of the environment. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：83 / 88

页数：6

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