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

被引：7

作者：

Fu Peng ^{[1
]}

Jia Ran ^{[1
,2
]}

Wang Jian ^{[1
]}

Eglitis, Roberts, I ^{[2
]}

Zhang Hongxing ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, Changchun 130021, Jilin, Peoples R China

[2] Univ Latvia, Inst Solid State Phys, 8 Kengaraga Str, LV-1067 Riga, Latvia

来源：

CHEMICAL RESEARCH IN CHINESE UNIVERSITIES | 2018年 / 34卷 / 03期

基金：

中国国家自然科学基金;

关键词：

van der Waals heterostructure; Graphene; h-BN; Density functional theory; Electronic property; APPROXIMATION; SEMICONDUCTOR; EXCHANGE; GRAPHENE; PHASE;

D O I：

10.1007/s40242-018-8075-4

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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 epsilon(zz) in vertical direction was independent on the variety of the thickness or the proportion of the compositions in an unit cell.

引用

页码：434 / 439

页数：6

共 31 条

[1]

Anthony J.W., 1990, Handbook of Mineralogy, VI

[2] Effect of electric field on the band structure of graphene/boron nitride and boron nitride/boron nitride bilayers [J].

Balu, Radhakrishnan ;

Zhong, Xiaoliang ;

Pandey, Ravindra ;

Karna, Shashi P. .

APPLIED PHYSICS LETTERS, 2012, 100 (05)

[3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[4] Electronic confinement and coherence in patterned epitaxial graphene [J].

Berger, Claire ;

Song, Zhimin ;

Li, Xuebin ;

Wu, Xiaosong ;

Brown, Nate ;

Naud, Cecile ;

Mayou, Didier ;

Li, Tianbo ;

Hass, Joanna ;

Marchenkov, Atexei N. ;

Conrad, Edward H. ;

First, Phillip N. ;

de Heer, Wait A. .

SCIENCE, 2006, 312 (5777) :1191-1196

[5] Stacking in Bulk and Bilayer Hexagonal Boron Nitride [J].

Constantinescu, Gabriel ;

Kuc, Agnieszka ;

Heine, Thomas .

PHYSICAL REVIEW LETTERS, 2013, 111 (03)

[6] Boron nitride nanomesh [J].

Corso, M ;

Auwärter, W ;

Muntwiler, M ;

Tamai, A ;

Greber, T ;

Osterwalder, J .

SCIENCE, 2004, 303 (5655) :217-220

[7] CRYSTAL14: A Program for the Ab Initio Investigation of Crystalline Solids [J].

Dovesi, Roberto ;

Orlando, Roberto ;

Erba, Alessandro ;

Zicovich-Wilson, Claudio M. ;

Civalleri, Bartolomeo ;

Casassa, Silvia ;

Maschio, Lorenzo ;

Ferrabone, Matteo ;

De La Pierre, Marco ;

D'Arco, Philippe ;

Noel, Yves ;

Causa, Mauro ;

Rerat, Michel ;

Kirtman, Bernard .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2014, 114 (19) :1287-1317

[8] Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code. [J].

Ferrero, Mauro ;

Rerat, Michel ;

Kirtman, Bernard ;

Dovesi, Roberto .

JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (24)

[9] Van der Waals heterostructures [J].

Geim, A. K. ;

Grigorieva, I. V. .

NATURE, 2013, 499 (7459) :419-425

[10]

Giovannetti G, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.073103

← 1 2 3 4 →