Molecular static model of CuInSe2 crystal: Energy properties of some structural defects

Authors
Varaksin, AN Postnikov, AV Sobolev, AB Yakushev, MV Thomlinson, RD
Citation
An. Varaksin et al., Molecular static model of CuInSe2 crystal: Energy properties of some structural defects, PHYS SOL ST, 42(9), 2000, pp. 1643-1647
Citations number
12
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICS OF THE SOLID STATE
ISSN journal
10637834 → ACNP
Volume
42
Issue
9
Year of publication
2000
Pages
1643 - 1647
Database
ISI
SICI code
1063-7834(2000)42:9<1643:MSMOCC>2.0.ZU;2-B
Abstract
A molecular static model of a CuInSe2 crystal is constructed, and the energ ies of formation of isolated defects are calculated. An analysis of the int eraction between defects shows that, for a high defect concentration (excee ding 1%), the energies of interaction between defects can considerably exce ed the values obtained in the continuous medium approximation. It is found that the role of interaction between defects in quantum-chemistry calculati ons using the model of supercells (periodic defect) is considerably underes timated. (C) 2000 MAIK "Nauka/Interperiodica".