Please wait a minute...
Chin. Phys. B, 2015, Vol. 24(9): 096806    DOI: 10.1088/1674-1056/24/9/096806
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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)
Shenyang National Laboratory for Materials Science, Institute of Metal Research and International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
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.

Keywords:  graphdiyne      electronics applications      interface effect      spontaneous doping  
Received:  23 June 2015      Revised:  11 July 2015      Accepted manuscript online: 
PACS:  68.35.-p (Solid surfaces and solid-solid interfaces: structure and energetics)  
  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)  
Fund: 

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.

Corresponding Authors:  Dong Bao-Juan, Yang Teng     E-mail:  bjdong12s@imr.ac.cn;yangteng@imr.ac.cn

Cite this article: 

Dong Bao-Juan (董宝娟), Yang Teng (杨腾), Wang Ji-Zhang (王吉章), Zhang Zhi-Dong (张志东) Interface effect on structural and electronic properties of graphdiyne adsorbed on SiO2 and h-BN substrates: A first-principles study 2015 Chin. Phys. B 24 096806

[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V and Firsov A A 2004 Science 306 666
[2] Coleman J N, Lotya M, O'Neill A, Bergin S D, King P J, Khan U, Young K,Gaucher A, De S, Smith R J, Shvets I V, Arora S K, Stanton G, Kim H Y, Lee k, Kim G T, Duesberg G S, Hallam T, Boland J J, Wang J J, Donegan J F, Grunlan J C, Moriarty G, Shmeliov A, Nicholls R J, Perkins J M, Grieveson E M, Theuwissen K, McComd D W, Nellist P D and Nicolosi V 2011 Science 331 568
[3] Tao P, Guo H H, Yang T and Zhang Z D 2014 Chin. Phys. B 23 106801
[4] Liu H, Neal A T, Zhu Z, Luo Z, Xu X F, Tománek D and Ye P D 2014 ACS Nano 8 4033
[5] Zhu Z and Tománek D 2014 Phys. Rev. Lett. 112 176802
[6] Li G X, Li Y L, Liu H B, Guo Y B, Li Y J and Zhu D B 2010 Chemical Communications 46 3256
[7] Narita N, Nagai S, Suzuki S and Nakao K 1998 Phys. Rev. B 58 11009
[8] Luo G F, Qian X M, Liu H B, Qin R, Zhou J, Li L, Gao Z X, Wang E, Mei, W N, Lu J, Li Y L and Nagase S 2011 Phys. Rev. B 84 075439
[9] Long M Q, Tang L, Wang D, Li Y L and Shuai Z G 2011 ACS Nano 5 2593
[10] Cui H J, Sheng X L, Yan Q B, Zheng Q R and Su G 2013 Physical Chemistry Chemical Physics 15 8179
[11] Schwierz F 2010 Nat. Nanotechnol. 5 487
[12] Pan Y Y, Wang Y Y, Wang L, Zhong H X, Quhe R, Ni Z Y, Ye M, Mei W N, Shi J J, Guo W L, Yang J B and Lu J 2015 Nanoscale 7 2116
[13] Haley M M, Brand S C and Pak J J 1997 Angewandte Chemie International Edition in English 36 836
[14] Haley M M, Bell M L, English J J, Johnson C A and Weakley T J 1997 J. Am. Chem. Soc. 119 2956
[15] Wan W B and Haley M M 2001 Journal of Organic Chemistry 66 3893
[16] Marsden J A and Haley M M 2005 Journal of Organic Chemistry 70 10213
[17] Pirkle A, Chan J, Venugopal A, Hinojos D, Magnuson C W, McDonnell S, Colombo L, Vogel E M, Ruoff R S and Wallace R M 2011 Appl. Phys. Lett. 99 122108
[18] Dean C R, Young A F, Meric I, Lee C, Wang L, Sorgenfrei S, Watanabe K, Taniguchi T, Kim P, Shepard K L and Hone J 2010 Nat. Nanotechnol. 5 722
[19] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[20] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[21] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[22] Grimme S 2006 Journal of Computational Chemistry 27 1787
[23] Graeme H, Andri A and Hannes J 2006 Comp. Mater. Sci. 36 354
[24] Rignanese G M, De V A, Charlier J C, Gonze X and Car R 2000 Phys. Rev. B 61 13250
[1] Effects of grinding-induced grain boundary and interfaces on electrical transportation and structure phase transition in ZnSe under high pressure
Jie Yang(杨洁), Pei Wang(汪沛), Guo-Zhao Zhang(张国召), Xiao-Xue Zhou(周晓雪), Jing Li(李静), Cai-Long Liu(刘才龙). Chin. Phys. B, 2016, 25(6): 066802.
[2] Influence of interface within the composite barrier on the tunneling electroresistance of ferroelectric tunnel junctions with symmetric electrodes
Wang Pin-Zhi (王品之), Zhu Su-Hua (朱素华), Pan Tao (潘涛), Wu Yin-Zhong (吴银忠). Chin. Phys. B, 2015, 24(2): 027301.
[3] Elastic behavior of disclination dipole near nanotube with surface/interface effect
Zhao Ying-Xin (赵迎新), Zeng Xin (曾鑫), Chen Chang-Ping (陈昌萍). Chin. Phys. B, 2014, 23(3): 030202.
No Suggested Reading articles found!