Photo-induced volume changes in selenium. Tight-binding molecular dynamics study

J. Hegedüs, K. Kohary, S. Kugler, K. Shimakawa

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Tight-binding molecular dynamics simulations of photo-excitations in small Se clusters (isolated Se8 ring and helical Se chain) and glassy Se networks (containing 162 atoms) were carried out in order to analyze the photo-induced instability in amorphous selenium. In the cluster systems after taking an electron from the highest occupied molecular orbital to the lowest unoccupied molecular orbital a bond breaking occurs. In the glassy networks photo-induced volume expansion was observed and at the same time the number of coordination defects changed significantly due to illumination.

Original languageEnglish
Pages (from-to)557-560
Number of pages4
JournalJournal of Non-Crystalline Solids
Volume338-340
Issue number1 SPEC. ISS.
DOIs
Publication statusPublished - Jun 15 2004

Fingerprint

Selenium
Molecular orbitals
selenium
Molecular dynamics
molecular orbitals
molecular dynamics
Photoexcitation
photoexcitation
Lighting
illumination
Atoms
Defects
expansion
Electrons
rings
defects
Computer simulation
atoms
electrons
simulation

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

Cite this

Photo-induced volume changes in selenium. Tight-binding molecular dynamics study. / Hegedüs, J.; Kohary, K.; Kugler, S.; Shimakawa, K.

In: Journal of Non-Crystalline Solids, Vol. 338-340, No. 1 SPEC. ISS., 15.06.2004, p. 557-560.

Research output: Contribution to journalArticle

Hegedüs, J. ; Kohary, K. ; Kugler, S. ; Shimakawa, K. / Photo-induced volume changes in selenium. Tight-binding molecular dynamics study. In: Journal of Non-Crystalline Solids. 2004 ; Vol. 338-340, No. 1 SPEC. ISS. pp. 557-560.
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