Direct and indirect band gap types in one-dimensional conjugated or stacked organic materials

Dong Kyun Seo, Roald Hoffmann

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Whether a semiconductor has a direct or an indirect band gap is important in determining physical properties such as photoconductivity and electroluminescence. For one-dimensional conjugated polymeric semiconductors, as well as organic molecular crystals, we show how the band gap type (direct or indirect) is determined by the shapes of the HOMO and the LUMO of constituent monomeric conjugated molecules. The connectivity of the monomer units, and the topology of orbital interaction determine the band gap type. Pairing symmetry in the π electronic system of even alternant hydrocarbons allows the immediate prediction of the band gap type, direct or indirect, by examining only the structures of the monomer units and their connectivity in polymers or molecular stacks.

Original languageEnglish
Pages (from-to)23-32
Number of pages10
JournalTheoretical Chemistry Accounts
Volume102
Issue number1-6
Publication statusPublished - Jun 1999

Fingerprint

organic materials
Energy gap
monomers
Monomers
Semiconducting polymers
Molecular crystals
Photoconductivity
Electroluminescence
Hydrocarbons
photoconductivity
electroluminescence
Polymers
topology
Physical properties
hydrocarbons
physical properties
Topology
Semiconductor materials
orbitals
Molecules

Keywords

  • Band gap types
  • Electroluminescence
  • Molecular orbital theory
  • Organic semiconductors
  • Photoconductivity

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Direct and indirect band gap types in one-dimensional conjugated or stacked organic materials. / Seo, Dong Kyun; Hoffmann, Roald.

In: Theoretical Chemistry Accounts, Vol. 102, No. 1-6, 06.1999, p. 23-32.

Research output: Contribution to journalArticle

@article{f40547f2ca45441992cf92940e6b8c1d,
title = "Direct and indirect band gap types in one-dimensional conjugated or stacked organic materials",
abstract = "Whether a semiconductor has a direct or an indirect band gap is important in determining physical properties such as photoconductivity and electroluminescence. For one-dimensional conjugated polymeric semiconductors, as well as organic molecular crystals, we show how the band gap type (direct or indirect) is determined by the shapes of the HOMO and the LUMO of constituent monomeric conjugated molecules. The connectivity of the monomer units, and the topology of orbital interaction determine the band gap type. Pairing symmetry in the π electronic system of even alternant hydrocarbons allows the immediate prediction of the band gap type, direct or indirect, by examining only the structures of the monomer units and their connectivity in polymers or molecular stacks.",
keywords = "Band gap types, Electroluminescence, Molecular orbital theory, Organic semiconductors, Photoconductivity",
author = "Seo, {Dong Kyun} and Roald Hoffmann",
year = "1999",
month = "6",
language = "English",
volume = "102",
pages = "23--32",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer New York",
number = "1-6",

}

TY - JOUR

T1 - Direct and indirect band gap types in one-dimensional conjugated or stacked organic materials

AU - Seo, Dong Kyun

AU - Hoffmann, Roald

PY - 1999/6

Y1 - 1999/6

N2 - Whether a semiconductor has a direct or an indirect band gap is important in determining physical properties such as photoconductivity and electroluminescence. For one-dimensional conjugated polymeric semiconductors, as well as organic molecular crystals, we show how the band gap type (direct or indirect) is determined by the shapes of the HOMO and the LUMO of constituent monomeric conjugated molecules. The connectivity of the monomer units, and the topology of orbital interaction determine the band gap type. Pairing symmetry in the π electronic system of even alternant hydrocarbons allows the immediate prediction of the band gap type, direct or indirect, by examining only the structures of the monomer units and their connectivity in polymers or molecular stacks.

AB - Whether a semiconductor has a direct or an indirect band gap is important in determining physical properties such as photoconductivity and electroluminescence. For one-dimensional conjugated polymeric semiconductors, as well as organic molecular crystals, we show how the band gap type (direct or indirect) is determined by the shapes of the HOMO and the LUMO of constituent monomeric conjugated molecules. The connectivity of the monomer units, and the topology of orbital interaction determine the band gap type. Pairing symmetry in the π electronic system of even alternant hydrocarbons allows the immediate prediction of the band gap type, direct or indirect, by examining only the structures of the monomer units and their connectivity in polymers or molecular stacks.

KW - Band gap types

KW - Electroluminescence

KW - Molecular orbital theory

KW - Organic semiconductors

KW - Photoconductivity

UR - http://www.scopus.com/inward/record.url?scp=0033450581&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0033450581&partnerID=8YFLogxK

M3 - Article

VL - 102

SP - 23

EP - 32

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 1-6

ER -