3D-Graphene/Boron Nitride-stacking Material: a Fundamental van der Waals Heterostructure

doi:10.1007/s40242-018-8075-4

高等学校化学研究 ›› 2018, Vol. 34 ›› Issue (3): 434-439.doi: 10.1007/s40242-018-8075-4

3D-Graphene/Boron Nitride-stacking Material: a Fundamental van der Waals Heterostructure

FU Peng¹, JIA Ran^1,2, WANG Jian¹, Roberts I. EGLITIS², ZHANG Hongxing¹

1. Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;
2. Institute of Solid State Physics, University of Latvia,;
8 Kengaraga Str., Riga LV1067, Latvia

收稿日期:2018-03-08 修回日期:2018-03-20 出版日期:2018-06-01 发布日期:2018-04-10
通讯作者: JIA Ran, ZHANG Hongxing E-mail:jiaran@jlu.edu.cn;zhanghx@jlu.edu.cn
基金资助:
Supported by the National Natural Science Foundation of China(No.21573088) and the Financial Support from Latvian Government Fellowship for Research in Latvia.

3D-Graphene/Boron Nitride-stacking Material: a Fundamental van der Waals Heterostructure

FU Peng¹, JIA Ran^1,2, WANG Jian¹, Roberts I. EGLITIS², ZHANG Hongxing¹

1. Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;
2. Institute of Solid State Physics, University of Latvia,;
8 Kengaraga Str., Riga LV1067, Latvia

Received:2018-03-08 Revised:2018-03-20 Online:2018-06-01 Published:2018-04-10
Contact: JIA Ran, ZHANG Hongxing E-mail:jiaran@jlu.edu.cn;zhanghx@jlu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(No.21573088) and the Financial Support from Latvian Government Fellowship for Research in Latvia.

摘要/Abstract

摘要： The 3D periodic graphene/h-BN(G/BN) heterostuctures were studied. The stacking forms between the graphene and h-BN layers were discussed. The varieties of the geometric and electronic configurations at the interface between graphene and h-BN layers were also reported. The metal-semiconductor transform of the G/BN material can be achieved by adjusting the stacking form of the h-BN layers or changing the proportion of graphene layers in the unit cell. An electrostatic potential well was found at the interface. Due to the potential well and the only dispersion correlation at the interface, the dielectric constant ε_zz in vertical direction was independent on the variety of the thickness or the proportion of the compositions in an unit cell.

关键词: van der Waals heterostructure, Graphene, h-BN, Density functional theory, Electronic property

Abstract: The 3D periodic graphene/h-BN(G/BN) heterostuctures were studied. The stacking forms between the graphene and h-BN layers were discussed. The varieties of the geometric and electronic configurations at the interface between graphene and h-BN layers were also reported. The metal-semiconductor transform of the G/BN material can be achieved by adjusting the stacking form of the h-BN layers or changing the proportion of graphene layers in the unit cell. An electrostatic potential well was found at the interface. Due to the potential well and the only dispersion correlation at the interface, the dielectric constant ε_zz in vertical direction was independent on the variety of the thickness or the proportion of the compositions in an unit cell.

Key words: van der Waals heterostructure, Graphene, h-BN, Density functional theory, Electronic property

FU Peng, JIA Ran, WANG Jian, Roberts I. EGLITIS, ZHANG Hongxing. 3D-Graphene/Boron Nitride-stacking Material: a Fundamental van der Waals Heterostructure[J]. 高等学校化学研究, 2018, 34(3): 434-439.

FU Peng, JIA Ran, WANG Jian, Roberts I. EGLITIS, ZHANG Hongxing. 3D-Graphene/Boron Nitride-stacking Material: a Fundamental van der Waals Heterostructure[J]. Chemical Research in Chinese Universities, 2018, 34(3): 434-439.

参考文献

[1] Novoselov K. S., Morozov S. V., Jiang D., Science, 2004, 306(5696), 666
[2] Novoselov K. S., Geim A. K., Morozov S. V., Jiang D., Katsnelson M. I., Grigorieva I. V., Dubonos S. V., Firsov A. A., Nature, 2005, 438(7065), 197
[3] Zhang Y., Tan Y. W., Stormer H. L., Kim P., Nature, 2005, 438(7065), 201
[4] Berger C., Song Z. M., Li X. B., Wu X. S.,. Brown N, Naud C., Mayou D., Li T. B., Hass J., Marchenkov A. N., Conrad E. H., First P. N., de Heer W. A., Science, 2006, 312(5777), 1191
[5] Corso M., Auwarter W., Muntwiler M., Tamai A., Greber T., Oster-walder J., Science, 2004, 303(5655), 217
[6] Yoffe A. D., Adv. Phys., 2002, 51(2), 799
[7] Liu H., Neal A. T., Zhu Z., Luo Z., Xu X., Tománek D., Ye P. D., ACS Nano, 2014, 8(4), 4033
[8] Li L. F., Lu S. Z., Pan J. B., Qin Z. H., Wang Y. Q., Wang Y. L., Cao G. Y., Du S. X., Gao H. J., Adv. Mater., 2014, 26(28), 4820
[9] Geim A. K., Grigorieva I. V., Nature, 2013, 499(7459), 419
[10] Novoselov K. S., Mishchenko A., Carvalho A., Castro Neto A. H., Science, 2016, 353(6298), aac9439
[11] Lee C. H., Lee G. H., van der Zande A. M., Chen W., Li Y., Han M., Cui X., Arefe G., Nuckolls C., Heinz T. F., Guo J., Hone J., Kim P., Nat. Nanothech., 2014, 9(9), 676
[12] Giovannetti G., Khomyakov P. A., Brocks G., Kelly P. J., van den Brink J., Phys. Rev. B, 2007, 76(7), 073103
[13] Slawińska J., Zasada I., Klusek Z., Phys. Rev. B, 2010, 81(15), 155433
[14] Balu R., Zhong X., Pandey R., Karna S. P., App. Phys. Lett., 2012, 100(5), 052104
[15] Kim D., Hashmi Q., Hwang C., Hong J., Surf. Sci., 2013, 610(4), 27
[16] Ju L., Velasco J. Jr., Huang E., Kahn S., Nosiglia C., Tsai H. Z., Yang W., Taniguchi T., Watanabe K., Zhang Y., Zhang G., Crommie M., Zettl A., Wang F., Nat. Nanotech., 2014, 9(5), 348
[17] Becke A. D., Phys. Rev. A, 1988, 38(38), 3098
[18] Perdew J. P., Chevary J. A., Vosko S. H., Jackson K. A., Pederson M. R., Singh D. J., Fiolhais C., Phys. Rev. B, 1992, 46(11), 6671
[19] Dovesi R., Orlando R., Erba A., Zicovich-Wilson C. M., Civalleri B., Casassa S., Maschio L., Ferrabone M., De La Pierre M., D'Arco P., Noel Y., Causa M., Rerat M., Kirtman B., Int. J. Quantum Chem., 2014, 114(19), 1287
[20] Peintinger M. F., Oliveira D. V., Bredow T., J. Comput. Chem., 2013, 34(6), 451
[21] Grimme S., J. Comput. Chem., 2006, 27(15), 1787
[22] Anthony J. W., Bideaux R. A., Bladh K. W., Nichols M. C., Hand-book of Mineralogy:Volume I:Elements, Sulfides, Sulfosalts, Mineral Data Publishing, Tucson, Arizona, 1990
[23] Kern G., Kresse G., Hafner J., Phys. Rev. B, 1999, 59(13), 8551
[24] Orlando R., Lacivita V., Bast R., Ruud K., J. Chem. Phys., 2010, 132(24), 244106
[25] Constantinescu G., Kuc A., Heine T., Phys. Rev. Lett., 2013, 111(3), 036104
[26] Warner J. G., Rümmeli M. H., Bachmatiuk A., Büchner B., ACS Nano, 2010, 4(3), 1299
[27] Marom N., Bernstein J., Garel J., Tkatchenko A., Joselevich E., Kronik L., Hod O., Phys. Rev. Lett., 2010, 105(4), 046801
[28] Golberg D., Bando Y., Huang Y., Terao T., Mitome M., Tang C., Zhi C., ACS Nano, 2010, 4(6), 2979
[29] Ferrero M., Rérat M., Kirtman B., Dovesi R., J. Chem. Phys., 2008, 129(24), 244110
[30] Kim K. K., Hsu A., Jia X., Kim S. M., Shi Y., Dresselhaus M., Palacios T., Kong J., ACS Nano, 2012, 6(10), 8583
[31] Yu E. K., Stewart D. A., Tiwari S., Phys. Rev. B, 2008, 77(19), 195406

3D-Graphene/Boron Nitride-stacking Material: a Fundamental van der Waals Heterostructure

3D-Graphene/Boron Nitride-stacking Material: a Fundamental van der Waals Heterostructure

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