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Stabilization of BeZnO alloy by S incorporation: A density functional theory investigation
Mingming Chen1; Dingyu Yong2; Chunxia Wu1; Zhen Shen3; Anqi Chen3; Yuan Zhu3; Bicai Pan2; Zikang Tang3,4
2015-11-04
Source PublicationJournal of Alloys and Compounds
ISSN1873-4669
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.

KeywordBeznos Formation Energy Band-gap Engineering Density Functional Theory
DOI10.1016/j.jallcom.2015.10.291
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectChemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000366940100087
PublisherELSEVIER SCIENCE SA, PO BOX 564, 1001 LAUSANNE, SWITZERLAND
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Cited Times [WOS]:7   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorMingming Chen; Yuan Zhu; Bicai Pan; Zikang Tang
Affiliation1.Faculty of Science, Jiangsu University, Zhenjiang, Jiangsu, 212013, China
2.Department of Physics and Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, China
3.State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics and Engineering, Sun Yat-sen University, Guangzhou, 510275, China
4.The Institute of Applied Physics and Materials Engineering, University of Macau, Avenida da Universidade, Taipa, Macau, China
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Mingming Chen,Dingyu Yong,Chunxia Wu,et al. Stabilization of BeZnO alloy by S incorporation: A density functional theory investigation[J]. Journal of Alloys and Compounds,2015,658:636-641.
APA Mingming Chen,Dingyu Yong,Chunxia Wu,Zhen Shen,Anqi Chen,Yuan Zhu,Bicai Pan,&Zikang Tang.(2015).Stabilization of BeZnO alloy by S incorporation: A density functional theory investigation.Journal of Alloys and Compounds,658,636-641.
MLA Mingming Chen,et al."Stabilization of BeZnO alloy by S incorporation: A density functional theory investigation".Journal of Alloys and Compounds 658(2015):636-641.
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