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Stabilization of BeZnO alloy by S incorporation: A density functional theory investigation
Chen M.1; Yong D.2; Wu C.1; Shen Z.3; Chen A.3; Zhu Y.3; Pan B.4; Tang Z.3,4
2016-02-15
Source PublicationJournal of Alloys and Compounds
ISSN09258388
Volume658Pages:636-641
Abstract

Barrier materials are desirable for efficient ZnO-based optoelectronic devices. However, the BeZnO ternary alloy suffers from severe phase segregation due to considerable deformation in the local structure caused by the large lattice misfit between ZnO and BeO. In this work, we proposed an effective method, called complementary in bond lengths, through which the local bond length deviation in BeZnO alloy system could be greatly reduced by introducing chemical bonds with opposite misfits. Our density functional theory calculations showed an improved thermal stability of BeZnOS quaternary alloy. The formation energy of BeZnOS quaternary alloy decreased when S atom appropriately occupied O lattice site. The stabilizing mechanism for S incorporating BeZnO was discussed by analyzing the relaxed atomic configurations and local bonds in BeZnOS quaternary alloy. It was suggested that the BeZnOS quaternary alloy system with an improved stability are suitable for engineering the energy band-gap of ZnO materials in ultraviolet region.

KeywordBand-gap Engineering Beznos Density Functional Theory Formation Energy
DOI10.1016/j.jallcom.2015.10.291
URLView the original
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Metallurgy & Metallurgical Engineering ; Materials Science
WOS SubjectChemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000366940100087
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Cited Times [WOS]:7   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Affiliation1.Jiangsu University
2.Hefei National Laboratory for Physical Sciences at Microscale
3.Sun Yat-Sen University
4.Universidade de Macau
Recommended Citation
GB/T 7714
Chen M.,Yong D.,Wu C.,et al. Stabilization of BeZnO alloy by S incorporation: A density functional theory investigation[J]. Journal of Alloys and Compounds,2016,658:636-641.
APA Chen M..,Yong D..,Wu C..,Shen Z..,Chen A..,...&Tang Z..(2016).Stabilization of BeZnO alloy by S incorporation: A density functional theory investigation.Journal of Alloys and Compounds,658,636-641.
MLA Chen M.,et al."Stabilization of BeZnO alloy by S incorporation: A density functional theory investigation".Journal of Alloys and Compounds 658(2016):636-641.
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