Interface effect on structural and electronic properties of graphdiyne adsorbed on SiO2 and h-BN substrates: A first-principles study

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	Interface effect on structural and electronic properties of graphdiyne adsorbed on SiO2 and h-BN substrates: A first-principles study
	Dong Bao-Juan; Yang Teng; Wang Ji-Zhang; Zhang Zhi-Dong; bjdong12s@imr.ac.cn; yangteng@imr.ac.cn
	2015
发表期刊	CHINESE PHYSICS B
ISSN	1674-1056
卷号	24 期号:9 页码:-
摘要	We use the first-principles calculation method to study the interface effect on the structure and electronic properties of graphdiyne adsorbed on the conventional substrates of rough SiO2 and flat h-BN. For the SiO2 substrate, we consider all possible surface terminations, including Si termination with dangling bond, Si terminations with full and partial hydrogenation, and oxygen terminations with dimerization and hydrogenation. We find that graphdiyne can maintain a flat geometry when absorbed on both h-BN and SiO2 substrates except for the Si termination with partial hydrogenation (Si-H) SiO2 substrate. A lack of surface corrugation in graphdiyne on the substrates, which may help maintain its electronic band character, is due to the weak Van der Waals interaction between graphdiyne and the substrate. Si-H SiO2 should be avoided in applications since a covalent type bonding between graphdiyne and SiO2 will totally vary the band structure of graphdiyne. Interestingly, the oxygen termination with dimerization SiO2 substrate has spontaneous p-type doping on graphdiyne via interlayer charge transfer even in the absence of extrinsic impurities in the substrate. Our result may provide a stimulus for future experiments to unveil its potential in electronic device applications.
部门归属	[dong bao-juan] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china ; chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china
关键词	Graphdiyne Electronics Applications Interface Effect Spontaneous Doping
资助者	National Natural Science Foundation of China [51331006]; Chinese Academy of Sciences [KGZD-EW-T06]; IMR SYNL-Young Merit Scholars Research Grant, China
收录类别	sci
语种	英语
WOS记录号	WOS:000363325200068
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/74925
专题	中国科学院金属研究所
通讯作者	bjdong12s@imr.ac.cn; yangteng@imr.ac.cn
推荐引用方式 GB/T 7714	Dong Bao-Juan,Yang Teng,Wang Ji-Zhang,et al. Interface effect on structural and electronic properties of graphdiyne adsorbed on SiO2 and h-BN substrates: A first-principles study[J]. CHINESE PHYSICS B,2015,24(9):-.
APA	Dong Bao-Juan,Yang Teng,Wang Ji-Zhang,Zhang Zhi-Dong,bjdong12s@imr.ac.cn,&yangteng@imr.ac.cn.(2015).Interface effect on structural and electronic properties of graphdiyne adsorbed on SiO2 and h-BN substrates: A first-principles study.CHINESE PHYSICS B,24(9),-.
MLA	Dong Bao-Juan,et al."Interface effect on structural and electronic properties of graphdiyne adsorbed on SiO2 and h-BN substrates: A first-principles study".CHINESE PHYSICS B 24.9(2015):-.