Stabilization of BeZnO alloy by S incorporation: A density functional theory investigation
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- 作者：Mingming Chena ; 1 ; andychain@live.cn" class="auth_mail" title="E-mail the corresponding author ; Dingyu Yongb ; 1 ; Chunxia Wua ; Zhen Shenc ; Anqi Chenc ; Yuan Zhuc ; zhuy9@mail.sysu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Bicai Panb ; bcpan@ustc.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Zikang Tangc ; d ; phzktang@ust.hk" class="auth_mail" title="E-mail the corresponding author
- 关键词：BeZnOS ; Formation energy ; Band-gap engineering ; Density functional theory
- 刊名：Journal of Alloys and Compounds
- 出版年：2016
- 出版时间：15 February 2016
- 年：2016
- 卷：658
- 期：Complete
- 页码：636-641
- 全文大小：1296 K
文摘
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An effective method is proposed to fabricate large lattice-mismatched alloy system.
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The BeZnO ternary alloy suffers from severe phase segregation.
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The thermal stability of BeZnO alloy is improved by appropriately incorporating S atoms.
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BeZnOS quaternary alloy is proposed as a promising alloy system to engineer the energy band-gap of ZnO materials.