UM  > 應用物理及材料工程研究院
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
Source PublicationJournal of Alloys and Compounds

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
URLView the original
Indexed BySCI
WOS Research AreaChemistry ; Metallurgy & Metallurgical Engineering ; Materials Science
WOS SubjectChemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000366940100087
Fulltext Access
Citation statistics
Cited Times [WOS]:7   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
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.
Related Services
Recommend this item
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Chen M.]'s Articles
[Yong D.]'s Articles
[Wu C.]'s Articles
Baidu academic
Similar articles in Baidu academic
[Chen M.]'s Articles
[Yong D.]'s Articles
[Wu C.]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Chen M.]'s Articles
[Yong D.]'s Articles
[Wu C.]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.