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Mechanism of photoinduced changes in the structure and optical properties of amorphous As2S3

Uchino, T; Clary, DC; Elliott, SR; (2000) Mechanism of photoinduced changes in the structure and optical properties of amorphous As2S3. Physical Review Letters , 85 (15) 3305 - 3308. 10.1103/PhysRevLett.85.3305. Green open access

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Abstract

We propose a mechanism of photostructural changes in amorphous As2S3 (a-As2S3) on the basis of ab initio molecular-orbital calculations on clusters of atoms modeling the local structure of the amorphous system. We have found that trigonal AsS3 pyramidal units can be transformed into a fivefold coordinated As site having four As-S bonds and one As-As bond via a photoionization process. This photoinduced coordination defect center exhibits a lower photoabsorption energy as compared with the usual pyramidal structure, explaining the observed photodarkening effect of a-As2S3

Type: Article
Title: Mechanism of photoinduced changes in the structure and optical properties of amorphous As2S3
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.85.3305
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.85.3305
Language: English
Additional information: © 2000 The American Physical Society Journal Article OCT 9 362ZH Uchino T Kyoto Univ, Inst Chem Res, Uji, Kyoto 6110011, Japan PHYS REV LETT
Keywords: AB-INITIO, As, ATOMS, BASIS-SETS, BOND, BONDS, CHALCOGENIDE GLASSES, CLUSTER, CLUSTERS, DEFECTS, energy, FILMS, Japan, local, MECHANISM, MOLECULAR-ORBITAL CALCULATIONS, PARAMAGNETIC STATES, PHYS, process, processes, SEMICONDUCTORS, SILICA, SITE, Structure, SYSTEM
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/188278
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