2004
DOI: 10.1016/j.jnoncrysol.2004.03.041
|View full text |Cite
|
Sign up to set email alerts
|

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

Abstract: Tight-binding molecular dynamics simulations of photo-excitations in small Se clusters (isolated Se 8 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… Show more

Help me understand this report
View preprint versions

Search citation statements

Order By: Relevance

Paper Sections

Select...
3
1
1

Citation Types

0
7
0

Year Published

2004
2004
2014
2014

Publication Types

Select...
4
1
1

Relationship

3
3

Authors

Journals

citations
Cited by 8 publications
(7 citation statements)
references
References 13 publications
0
7
0
Order By: Relevance
“…4,[23][24][25] Due to illumination covalent bonds became longer and we consider this effect as bond breakings. 4,[23][24][25] Due to illumination covalent bonds became longer and we consider this effect as bond breakings.…”
Section: A First Sequence Of Measurementsmentioning
confidence: 99%
“…4,[23][24][25] Due to illumination covalent bonds became longer and we consider this effect as bond breakings. 4,[23][24][25] Due to illumination covalent bonds became longer and we consider this effect as bond breakings.…”
Section: A First Sequence Of Measurementsmentioning
confidence: 99%
“…Therefore photo-induced structural changes can involve significant atomic motions, equivalent to intra-molecular bond scission and the formation of va-lence alternation pair defects that has been reported for Se [7]. In this regard, photo-structural and photodarkening changes in Se persist only as long as the sample is illuminated with band edge photons [14,15]. When the light is removed the materials returns to the pristine state.…”
Section: Discussionmentioning
confidence: 90%
“…For the photo-induced volume change simulations we used our recently developed TB-MD computer code (ATOMDEP program package for C [10], for Si [11], and for Se [12]). Self-consistency was taken into account via the on-site Hubbard term within the TB model [13,14].…”
Section: Sample Preparationmentioning
confidence: 99%
“…Samples contained 162 atoms and the initial density was 4.33 g/cm 3 . Our 'cook and quench' sample preparation procedure was the following [12]. First, we choose the temperature of the system to be 5000 K for the first 300 MD steps to randomize the atomic positions.…”
Section: Sample Preparationmentioning
confidence: 99%