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题名: Electronic properties of MoS2 on monolayer, bilayer and bulk SiC: A density functional theory study
其他题名: Electronic properties of MoS2on monolayer, bilayer and bulk SiC: A density functional theory study
作者: Zan, WY; Geng, W; Liu, HX; Yao, XJ(姚小军)
收录类别: SCIE ; EI
出版日期: 2016-05-05
刊名: JOURNAL OF ALLOYS AND COMPOUNDS
卷号: 666, 页码:204-208
英文摘要: The structure and electronic properties of MoS2 and SiC (single-layer SiC, double layer SiC, C-terminated SiC and Si-terminated SiC) composites were investigated by using density functional theory calculations. The calculation results show that the electronic properties of MoS2 are modified at different levels by combining with different thickness of SiC. The heterostructures (MoS2/C-terminated SiC and MoS2/Si-terminated SiC) possess larger binding energies than MoS2/single-layer SiC and MoS2/bilayer SiC, suggesting the higher stability for MoS2/C-terminated SiC and MoS2/Si-terminated SiC composites. It is found that charge transfer is from SiC to MoS2 in these heterostructures. MoS2/single-layer SiC, MoS2/double-layer SiC and MoS2/C-terminated SiC are semiconductors, whereas MoS2/Si-terminated SiC has no gap. (C) 2016 Elsevier B.V. All rights reserved.
关键词: Molybdenum disulfide ; Silicon carbide ; Density functional theory
作者部门: [Zan, Wenyan ; Geng, Wei ; Yao, Xiaojun] Lanzhou Univ, Dept Chem, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China ; [Liu, Huanxiang] Lanzhou Univ, Sch Pharm, Lanzhou 730000, Peoples R China
通讯作者: Yao, XJ (reprint author), Lanzhou Univ, Dept Chem, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China.
学科分类: Chemistry; Materials Science; Metallurgy & Metallurgical Engineering
文章类型: Article
所属项目编号: National Natural Science Foundation of China [21475054] ; Fundamental Research Funds for the Central Universities [lzujbky-2014-191]
所属项目名称: 国家自然科学基金项目 ; 中央高校基本科研业务费专项资金
项目资助者: NSFC ; LZU
语种: 英语
DOI: 10.1016/j.jallcom.2016.01.108
ISSN号: 0925-8388
WOS记录号: WOS:000369581800028
EI记录号: 20160501867161
IR记录号: WOS:000369581800028
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内容类型: 期刊论文
URI标识: http://ir.lzu.edu.cn/handle/262010/180433
Appears in Collections:化学化工学院_期刊论文

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Recommended Citation:
Zan, WY,Geng, W,Liu, HX,et al. Electronic properties of MoS2 on monolayer, bilayer and bulk SiC: A density functional theory study[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2016,666:204-208.
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