Strain Engineered Modulation on Graphene Doped with Boron, Nitrogen, Aluminum, Silicon and Phosphorus

doi:10.6023/A14090660

Acta Chim. Sinica ›› 2014, Vol. 72 ›› Issue (12): 1233-1237.DOI: 10.6023/A14090660 Previous Articles Next Articles

Article

单轴应变对石墨烯掺杂硼、氮、铝、硅、磷的影响与调控

吴其胜, 王子路, 王金兰

东南大学物理系南京 211189

投稿日期:2014-09-24 发布日期:2014-11-17
通讯作者: 王金兰 E-mail:jlwang@seu.edu.cn
基金资助:
项目受973计划(Nos.2010CB923401,2011CB302004)、国家自然科学基金(Nos.21173040,21373045)和江苏省自然科学基金(No.BK20130016)资助.

Strain Engineered Modulation on Graphene Doped with Boron, Nitrogen, Aluminum, Silicon and Phosphorus

Wu Qisheng, Wang Zilu, Wang Jinlan

Department of Physics, Southeast University, Nanjing 211189

Received:2014-09-24 Published:2014-11-17
Supported by:
Project supported by the National Basic Research Program of China (Nos. 2010CB923401, 2011CB302004), the National Natural Science Foundation of China (Nos. 21173040, 21373045) and the Natural Science Foundation of Jiangsu Province (No. BK20130016) in China.

1. Strain Engineered Modulation on Graphene Doped with Boron, Nitrogen, Aluminum, Silicon and Phosphorus.PDF(795KB)

Abstract

Doped graphene has been widely focused because of its modifications on properties of graphene. Syntheses of doped graphene have been hotspots for years and experimentalists are still struggling for obtaining controllable high-quality doped graphene. Usually, rigorous experimental conditions are required. In order to make it easier to dope impurities into graphene, we proposed that uniaxial strain can reduce the formation energy of the process of doping graphene. By using first-principles calculations, we first calculated the formation energy of doping graphene with boron, nitrogen, aluminum, silicon and phosphorus under different uniaxial strains (from -6% to 6%). After that, we studied the effect of uniaxial strain on the electronic structure and magnetism of doped graphene. The DFT calculations were carried out within the framework of plane-wave density functional theory, implemented in the Vienna ab initio simulation package (VASP). The projector-augmented-wave potentials were employed to describe the electron-ion interaction and the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) was used for exchange-correlation functional. The kinetic energy cutoff of 400 eV was adopted for the plane-wave expansion and the Brillouin zone was sampled by the Monkhorst-Pack scheme. Periodic boundary conditions were used in the simulations, and the graphene sheet was modeled by a rectangular supercell with 60 carbon atoms, indicating that the dosage concentration is 1.67%. We found that uniaxial strain can apparently change the formation energy of doping processes: tensile and compressive strain can reduce the formation energy of graphene doped with boron and nitrogen, respectively, while the formation energy of graphene doped with aluminum, silicon and phosphorus can be reduced by both tensile and compressive strain. The band gaps of doped graphene range from ca. 0.1 to 0.9 eV and can be changed by the uniaxial strain, which will reach a maximum under 3% tensile strain for all the dopant species. Boron-, nitrogen-, aluminum- and silicon-doped graphene are nonmagnetic. On the contrary, phosphorus-doped graphene is magnetic and its magnetic moment decreases under both tensile and compressive strain.

Key words: graphene, doping, uniaxial strain, first-principles calculations, electronic structure, magnetism

Cite this article

Wu Qisheng, Wang Zilu, Wang Jinlan. Strain Engineered Modulation on Graphene Doped with Boron, Nitrogen, Aluminum, Silicon and Phosphorus[J]. Acta Chim. Sinica, 2014, 72(12): 1233-1237.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

share this article

References

[1] Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Science 2004, 306, 666.
[2] Lee, C.; Wei, X.; Kysar, J. W.; Hone, J. Science 2008, 321, 385.
[3] Geim, A. K.; Novoselov, K. S. Nat. Mater. 2007, 6, 183.
[4] Seol, J. H.; Jo, I.; Moore, A. L.; Lindsay, L.; Aitken, Z. H.; Pettes, M. T.; Li, X.; Yao, Z.; Huang, R.; Broido, D.; Mingo, N.; Ruoff, R. S.; Shi, L. Science 2010, 328, 213.
[5] Castro Neto, A. H.; Peres, N. M. R.; Novoselov, K. S.; Geim, A. K. Rev. Mod. Phys. 2009, 81, 109.
[6] Britnell, L.; Gorbachev, R. V.; Geim, A. K.; Ponomarenko, L. A.; Mishchenko, A.; Greenaway, M. T.; Fromhold, T. M.; Novoselov, K. S.; Eaves, L. Nat. Commun. 2013, 4, 1794.
[7] Schwierz, F. Nat. Nanotechnol. 2010, 5, 487.
[8] Wang, J. T.; Ball, J. M.; Barea, E. M.; Abate, A.; Alexander-Webber, J. A.; Huang, J.; Saliba, M.; Mora-Sero, I.; Bisquert, J.; Snaith, H. J.; Nicholas, R. J. Nano Lett. 2014, 14, 724.
[9] Tkacz, R.; Oldenbourg, R.; Mehta, S. B.; Miansari, M.; Verma, A.; Majumder, M. Chem. Commun. 2014, 50, 6668.
[10] Zhang, Y.; Liang, Y. M.; Zhou, J. X. Acta Chim. Sinica 2014, 72, 367. (张芸秋, 梁勇明, 周建新, 化学学报, 2014, 72, 367).
[11] Liu, H. T.; Liu, Y. Q.; Zhu, D. B. J. Mater. Chem. 2011, 21, 3335.
[12] Ni, Z. H.; Yu, T.; Lu, Y. H.; Wang, Y. Y.; Feng, Y. P.; Shen, Z. X. ACS Nano. 2008, 2, 2301.
[13] Han, M.Y.; Özyilmaz, B.; Zhang, Y.; Kim, P. Phys. Rev. Lett. 2007, 98, 206805.
[14] Balog, R.; Jørgensen, B.; Nilsson, L.; Andersen, M.; Rienks, E.; Bianchi, M.; Fanetti, M.; Lægsgaard, E.; Baraldi, A.; Lizzit, S.; Sljivancanin, Z.; Besenbacher, F.; Hammer, B.; Pedersen, T. G.; Hofmann, P.; Hornekær, L. Nat. Mater. 2010, 9, 315.
[15] Dvorak, M.; Oswald, W.; Wu, Z. Sci. Rep. 2013, 3, 2289.
[16] Dai, J.; Yuan, J.; Giannozzi, P. Appl. Phys. Lett. 2009, 95, 232105.
[17] Russell, J.; Král, P. Nano Res. 2010, 3, 472.
[18] Xu, W.; Lim, T.; Seo, H.; Min, S.; Cho, H.; Park, M.; Kim, Y.; Lee, T. Small 2014, 10, 1999.
[19] Li, R.; Wei, Z.; Gou, X.; Xu, W. RSC Adv. 2013, 3, 9978.
[20] Zhang, C.; Mahmood, N.; Yin, H.; Liu, F.; Hou, Y. Adv. Mater. 2013, 25, 4932.
[21] Xue, Y.; Wu, B.; Jiang, L.; Guo, Y.; Huang, L.; Chen, J.; Tan, J.; Geng, D.; Luo, B.; Hu, W.; Yu, G.; Liu, Y. J. Am. Chem. Soc. 2012, 134, 11060.
[22] Wu, T.; Shen, H.; Sun, L.; Cheng, B.; Liu, B.; Shen, J. New J. Chem. 2012, 36, 1385.
[23] Cho, Y. J.; Kim, H. S.; Baik, S. Y.; Myung, Y.; Jung, C. S.; Kim, C. H.; Park, J.; Kang, H. S. J. Phys. Chem. C 2011, 115, 3737.
[24] Lin, Y.; Ksari, Y.; Prakash, J.; Giovanelli, L.; Valmalette, J.; Themlin, J. Carbon 2014, 73, 216.
[25] Wang, C. D.; Yuen, M. F.; Ng, T. W.; Jha, S. K.; Lu, Z. Z.; Kwok, S. Y.; Wong, T. L.; Yang, X.; Lee, C. S.; Lee, S. T.; Zhang, W. J. Appl. Phys. Lett. 2012, 100, 253107.
[26] Lin, Y.; Lin, C.; Chiu, P. Appl. Phys. Lett. 2010, 96, 133110.
[27] Guo, B.; Liu, Q.; Chen, E.; Zhu, H.; Fang, L.; Gong, J. R. Nano Lett. 2010, 10, 4975.
[28] Wang, X.; Li, X.; Zhang, L.; Yoon, Y.; Weber, P. K.; Wang, H.; Guo, J.; Dai, H. Science 2009, 324, 768.
[29] Mohiuddin, T. M. G.; Lombardo, A.; Nair, R. R.; Bonetti, A.; Savini, G.; Jalil, R.; Bonini, N.; Basko, D. M.; Galiotis, C.; Marzari, N.; Novoselov, K. S.; Geim, A. K.; Ferrari, A. C. Phys. Rev. B 2009, 79, 205433.
[30] Bissett, M. A.; Tsuji, M.; Ago, H. Phys. Chem. Chem. Phys. 2014, 16, 11124.
[31] Wang, H.; Wang, H.; Chen, Y.; Liu, Y.; Zhao, J.; Cai, Q.; Wang, X. Appl. Surf. Sci. 2013, 273, 302.
[32] Denis, P. A. Chem. Phys. Lett. 2010, 492, 251.
[33] Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115.
[34] Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
[35] Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
[36] Wang, H.; Maiyalagan, T.; Wang, X. ACS Catal. 2012, 2, 781.

单轴应变对石墨烯掺杂硼、氮、铝、硅、磷的影响与调控

Strain Engineered Modulation on Graphene Doped with Boron, Nitrogen, Aluminum, Silicon and Phosphorus

PDF

Supporting Info.

Knowledge

Cited

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	Kai Zhang, Xiaojun Wu. Room-Temperature Ferromagnetism in Two-Dimensional Janus Titanium Chalcogenides^★ [J]. Acta Chimica Sinica, 2023, 81(9): 1142-1147.
[2]	Yuying Zhang, Xiao Cai, Weigang Hu, Guangjun Li, Yan Zhu. Pd and Hg Atoms Co-doped HgPdAu₂₃(PET)₁₈ Nanocluster^★ [J]. Acta Chimica Sinica, 2023, 81(7): 703-708.
[3]	Xuefeng Liang, Jian Jing, Xin Feng, Yongze Zhao, Xinyuan Tang, Yan He, Lisheng Zhang, Huifang Li. Electronic Structure of Covalent Organic Frameworks COF66 and COF366: from Monomers to Two-Dimensional Framework [J]. Acta Chimica Sinica, 2023, 81(7): 717-724.
[4]	Jiangmin Jiang, Xinran Zheng, Yating Meng, Wenjie He, Yaxin Chen, Quanchao Zhuang, Jiaren Yuan, Zhicheng Ju, Xiaogang Zhang. Research on the Preparation and Potassium Storage Performance of F, N Co-doped Porous Carbon Nanosheets [J]. Acta Chimica Sinica, 2023, 81(4): 319-327.
[5]	Congcong Ning, Qian Yang, Amin Mao, Zijia Tang, Yan Jin, Baoshan Hu. Research Progress in Controllable Preparation of Graphene Nanoribbons [J]. Acta Chimica Sinica, 2023, 81(4): 406-419.
[6]	Juan Wang, Huamin Xiao, Ding Xie, Yuanru Guo, Qingjiang Pan. Density Functional Theory Study of Structures of Copper-doped and Graphitic Carbon Nitride-combined Zinc Oxides and Their Boosted Nitrogen Dioxide-sensing Performance [J]. Acta Chimica Sinica, 2023, 81(11): 1493-1499.
[7]	Zhengjia Zhao, Kang Liu, Yan Guo, Jipan Yu, Weiqun Shi. Research Progress of Transuranic Organometallic Chemistry [J]. Acta Chimica Sinica, 2023, 81(11): 1633-1641.
[8]	Wen Liu, Yujie Wang, Huiqin Yang, Chengjie Li, Na Wu, Yang Yan. The Preparation of Carbon Nanotubes/Reduced Graphene Oxide Current Collector by Non-covalent Induction of Ionic Liquid for Sodium Metal Anode [J]. Acta Chimica Sinica, 2023, 81(10): 1379-1386.
[9]	Bing Zheng, Zhe Wang, Jing He, Jiao Zhang, Wenbo Qi, Mengyuan Zhang, Haitao Yu. Structure and Work Function of Alkaline (Earth) Metal-Bilayer α-Borophene Nanocomposite: A Theoretical Study [J]. Acta Chimica Sinica, 2023, 81(10): 1357-1370.
[10]	Rui Liu, Bin Meng, Junli Hu, Jun Liu. Polycyclic Aromatic Hydrocarbon Molecule with Ultra-low LUMO/HOMO Energy Levels^★ [J]. Acta Chimica Sinica, 2023, 81(10): 1295-1300.
[11]	Guoqiang Zhang, Jinghao Huo, Xin Wang, Shouwu Guo. P-doped TiO₂/C Nanotubes as Anodes for High-performance Li-ion Capacitors [J]. Acta Chimica Sinica, 2023, 81(1): 6-13.
[12]	Shaobing Yan, Long Jiao, Chuanxin He, Hailong Jiang. Pyrolysis of ZIF-67/Graphene Composite to Co Nanoparticles Confined in N-Doped Carbon for Efficient Electrocatalytic Oxygen Reduction [J]. Acta Chimica Sinica, 2022, 80(8): 1084-1090.
[13]	Xue Gong, Xinguo Ma, Fengda Wan, Wangyang Duan, Xiaoling Yang, Jinrong Zhu. Study on the Electronic Structure and Optical Properties of Two-dimensional Monolayer MoSi₂X₄ (X=N, P, As) [J]. Acta Chimica Sinica, 2022, 80(4): 510-516.
[14]	Junrui Liu, Jinglin Chen, Jie Yang, Xiaofeng Xu, Ruonan Li, You-Gui Huang, Shaohua Chen, Xin Ye, Wei Wang. K⁺-Site Ce-Doped Jarosite for Phosphate Adsorption: a Mechanism Study^※ [J]. Acta Chimica Sinica, 2022, 80(4): 476-484.
[15]	Kang Liu, Bin Li, Jipan Yu, Weiqun Shi. Carbone Derivatives of Group 14: A Class of Important Reactive Intermediates [J]. Acta Chimica Sinica, 2022, 80(3): 373-385.