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Optical Properties Of Gallium Oxide Clusters From First-Principles Calculations.
MedLine Citation:
PMID:  23043515     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The optical properties of the (Ga(2)O(3))(n) clusters with n=1-10 have been studied within the framework of time dependent density functional theory. The gallium oxide cluster geometries showed evolution from planer configuration (C(2v)) for Ga(2)O(3) to layered globular configuration (C(s)) for Ga(2)O(3))(10) via corundum configuration D(3d)) for (Ga(2)O(3))(4). For n ≤ 5, with the increase in coordination of Ga and O atoms, the polarizability decreases with size of the cluster. For n ≥ 6, with the stabilization of average coordination number for gallium and oxygen atoms, the decrease in polarizability is very small. Further, the optical absorption spectra and the corresponding optical gap have been calculated. The overall shape of the calculated spectra strongly depend on cluster geometries. With the increase in size, the discrete spectra of small clusters evolves into quasicontinuous spectra. For n = 10, the spectra shows a smooth absorption edge which is a characteristic of the bulk. It is observed that the optical gap oscillate with an increase in the cluster size. The calculated optical gap of these clusters are lower than the band gap of α- and β-Ga(2)O(3) phases. The underestimation of the calculated values of the cluster optical gap is due to the use of local density approximation.
Authors:
Amol Babanrao Rahane; Mrinalini D Deshpande; Sudip Chakraborty
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-9
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  J Phys Chem A     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-9     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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