中国物理B ›› 2015, Vol. 24 ›› Issue (9): 96806-096806.doi: 10.1088/1674-1056/24/9/096806

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

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

董宝娟, 杨腾, 王吉章, 张志东   

  1. Shenyang National Laboratory for Materials Science, Institute of Metal Research and International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • 收稿日期:2015-06-23 修回日期:2015-07-11 出版日期:2015-09-05 发布日期:2015-09-05
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant No. 51331006), the Key Research Program of Chinese Academy of Sciences (Grant No. KGZD-EW-T06), and the IMR SYNL-Young Merit Scholars Research Grant, China.

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

Dong Bao-Juan (董宝娟), Yang Teng (杨腾), Wang Ji-Zhang (王吉章), Zhang Zhi-Dong (张志东)   

  1. Shenyang National Laboratory for Materials Science, Institute of Metal Research and International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • Received:2015-06-23 Revised:2015-07-11 Online:2015-09-05 Published:2015-09-05
  • Contact: Dong Bao-Juan, Yang Teng E-mail:bjdong12s@imr.ac.cn;yangteng@imr.ac.cn
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant No. 51331006), the Key Research Program of Chinese Academy of Sciences (Grant No. KGZD-EW-T06), and the IMR SYNL-Young Merit Scholars Research Grant, China.

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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.

关键词: graphdiyne, electronics applications, interface effect, spontaneous doping

Abstract:

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.

Key words: graphdiyne, electronics applications, interface effect, spontaneous doping

中图分类号:  (Solid surfaces and solid-solid interfaces: structure and energetics)

  • 68.35.-p
68.35.Ct (Interface structure and roughness) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Mq (Elemental semiconductors)