Quantum chemical modeling of chlorine-doped defects in a-Seстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The structure and stability of chlorine-doped defects in amorphous Se were investigated by means of quantum chemical modeling in the frame of cluster approach at B3LYP level. It was found that formation of isolated charged defects (valence alternative pare) is energetically unfavorable. The most stable are terminal positions of Cl atoms at the Se chains (Cl-(Se-)(n)). The interaction of Cl-containing fragments of such chains with Se chains or rings so as with hypervalent configurations (HVC) with over-coordinated Se atoms leads to formation of new Cl-doped defects with over-coordinated Se and Cl atoms. Similar configurations are able to activate bonds switching in process of network rearrangement and transformation of HVC to usual network fragments. The destruction of HVC should reduce the concentration of traps for charge carriers. (C) 2001 Elsevier Science B.V. All rights reserved.