Electronic structure of Si-skeleton materials

Kyozaburo Takeda, Kenji Shiraishi

Research output: Contribution to journalArticle

115 Citations (Scopus)

Abstract

The electronic structures of Si-skeleton chainlike [one-dimensional (1D)] and planar [two-dimensional (2D)] materials have been calculated by the first-principles local-density-functional method. 1D Si-skeleton material (chain polysilane) has a directly-allowed-type band structure with a band gap of about 4 eV. Interchain interaction disappears, independently of the chain configuration, if each chain is located over 8 A from other chains. Therefore, the electronic structure of some polysilane-chain aggregations can be discussed in terms of the result for the corresponding isolated polysilane chain. 2D material (planar polysilane) has an indirect band gap of 2.48 eV as well as a direct band gap of 2.68 eV. This structure is an intermediary between direct (1D) and indirect (3D). A characteristic single, double, and treble degeneracy is found at the highest occupied valence-band state, depending on the structure dimension of 1D, 2D, or 3D Si skeleton, respectively.

Original languageEnglish
Pages (from-to)11028-11037
Number of pages10
JournalPhysical Review B
Volume39
Issue number15
DOIs
Publication statusPublished - 1989
Externally publishedYes

Fingerprint

Polysilanes
musculoskeletal system
Electronic structure
polysilanes
electronic structure
Energy gap
Valence bands
Band structure
Agglomeration
valence
configurations

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic structure of Si-skeleton materials. / Takeda, Kyozaburo; Shiraishi, Kenji.

In: Physical Review B, Vol. 39, No. 15, 1989, p. 11028-11037.

Research output: Contribution to journalArticle

Takeda, Kyozaburo ; Shiraishi, Kenji. / Electronic structure of Si-skeleton materials. In: Physical Review B. 1989 ; Vol. 39, No. 15. pp. 11028-11037.
@article{610fd4aa47154f038337cd0f5116d43d,
title = "Electronic structure of Si-skeleton materials",
abstract = "The electronic structures of Si-skeleton chainlike [one-dimensional (1D)] and planar [two-dimensional (2D)] materials have been calculated by the first-principles local-density-functional method. 1D Si-skeleton material (chain polysilane) has a directly-allowed-type band structure with a band gap of about 4 eV. Interchain interaction disappears, independently of the chain configuration, if each chain is located over 8 A from other chains. Therefore, the electronic structure of some polysilane-chain aggregations can be discussed in terms of the result for the corresponding isolated polysilane chain. 2D material (planar polysilane) has an indirect band gap of 2.48 eV as well as a direct band gap of 2.68 eV. This structure is an intermediary between direct (1D) and indirect (3D). A characteristic single, double, and treble degeneracy is found at the highest occupied valence-band state, depending on the structure dimension of 1D, 2D, or 3D Si skeleton, respectively.",
author = "Kyozaburo Takeda and Kenji Shiraishi",
year = "1989",
doi = "10.1103/PhysRevB.39.11028",
language = "English",
volume = "39",
pages = "11028--11037",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Institute of Physics Publising LLC",
number = "15",

}

TY - JOUR

T1 - Electronic structure of Si-skeleton materials

AU - Takeda, Kyozaburo

AU - Shiraishi, Kenji

PY - 1989

Y1 - 1989

N2 - The electronic structures of Si-skeleton chainlike [one-dimensional (1D)] and planar [two-dimensional (2D)] materials have been calculated by the first-principles local-density-functional method. 1D Si-skeleton material (chain polysilane) has a directly-allowed-type band structure with a band gap of about 4 eV. Interchain interaction disappears, independently of the chain configuration, if each chain is located over 8 A from other chains. Therefore, the electronic structure of some polysilane-chain aggregations can be discussed in terms of the result for the corresponding isolated polysilane chain. 2D material (planar polysilane) has an indirect band gap of 2.48 eV as well as a direct band gap of 2.68 eV. This structure is an intermediary between direct (1D) and indirect (3D). A characteristic single, double, and treble degeneracy is found at the highest occupied valence-band state, depending on the structure dimension of 1D, 2D, or 3D Si skeleton, respectively.

AB - The electronic structures of Si-skeleton chainlike [one-dimensional (1D)] and planar [two-dimensional (2D)] materials have been calculated by the first-principles local-density-functional method. 1D Si-skeleton material (chain polysilane) has a directly-allowed-type band structure with a band gap of about 4 eV. Interchain interaction disappears, independently of the chain configuration, if each chain is located over 8 A from other chains. Therefore, the electronic structure of some polysilane-chain aggregations can be discussed in terms of the result for the corresponding isolated polysilane chain. 2D material (planar polysilane) has an indirect band gap of 2.48 eV as well as a direct band gap of 2.68 eV. This structure is an intermediary between direct (1D) and indirect (3D). A characteristic single, double, and treble degeneracy is found at the highest occupied valence-band state, depending on the structure dimension of 1D, 2D, or 3D Si skeleton, respectively.

UR - http://www.scopus.com/inward/record.url?scp=0000256288&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000256288&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.39.11028

DO - 10.1103/PhysRevB.39.11028

M3 - Article

VL - 39

SP - 11028

EP - 11037

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 15

ER -