Electronic structure and quantum transport properties of trilayers formed from graphene and boron nitride.

We report the results of a theoretical study of graphene/BN/graphene and BN/graphene/BN trilayers using the van-der-Waals-corrected density functional theory in conjunction with the non-equilibrium Green's Function method. These trilayer systems formed from graphene and BN exhibit distinct stacking-dependent features in their ground state electronic structure and response to an applied electric field perpendicular to the trilayer planes. The graphene/BN/graphene system shows a negligible gap in the electronic band structure that increases for the AAA and ABA stackings under an external electric field, while the zero-field band gap of BN/graphene/BN remains unaffected by the electric field. When both types of trilayer systems are contacted with gold electrodes, a metal-like conduction is predicted in the low-field regime, which changes to a p-type conduction with an increase in the applied perpendicular bias field.

[1]  J. Lin,et al.  Structural and electronic properties of few‐layer graphenes from first‐principles , 2008 .

[2]  A. Fazzio,et al.  Bilayer graphene on h-BN substrate: investigating the breakdown voltage and tuning the bandgap by electric field , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

[3]  P. Ordejón,et al.  Density-functional method for nonequilibrium electron transport , 2001, cond-mat/0110650.

[4]  Jiaxin Zheng,et al.  Electric-Field-Induced Energy Gap in Few-Layer Graphene , 2011 .

[5]  T. Tang,et al.  Direct observation of a widely tunable bandgap in bilayer graphene , 2009, Nature.

[6]  Z. Klusek,et al.  Energy gap tuning in graphene on hexagonal boron nitride bilayer system , 2010, 1002.1697.

[7]  S. Karna,et al.  Can Single-Atom Change Affect Electron Transport Properties of Molecular Nanostructures such as C60 Fullerene? , 2010 .

[8]  Fan Zhang,et al.  Band structure of ABC-stacked graphene trilayers , 2010, 1004.1481.

[9]  Shashi P. Karna,et al.  Stacking dependent electronic structure and transport in bilayer graphene nanoribbons , 2012 .

[10]  Oded Hod,et al.  Graphite and Hexagonal Boron-Nitride have the Same Interlayer Distance. Why? , 2012, Journal of chemical theory and computation.

[11]  Fengnian Xia,et al.  Graphene field-effect transistors with high on/off current ratio and large transport band gap at room temperature. , 2010, Nano letters.

[12]  J. Sławińska,et al.  Doping of graphene by a Au(111) substrate: Calculation strategy within the local density approximation and a semiempirical van der Waals approach , 2011, 1102.4543.

[13]  A. V. Fedorov,et al.  Substrate-induced bandgap opening in epitaxial graphene. , 2007, Nature materials.

[14]  N. M. R. Peres,et al.  Tight-binding approach to uniaxial strain in graphene , 2008, 0811.4396.

[15]  Boettger,et al.  Interplanar binding and lattice relaxation in a graphite dilayer. , 1992, Physical review. B, Condensed matter.

[16]  H. R. Krishnamurthy,et al.  Phonons in few-layer graphene and interplanar interaction : A first-principles study , 2008 .

[17]  Pavel Hobza,et al.  Noncovalent Interactions: A Challenge for Experiment and Theory , 2000 .

[18]  T. Koretsune,et al.  Electronic structure and stability of layered superlattice composed of graphene and boron nitride monolayer , 2011 .

[19]  Katherine Bourzac,et al.  Electronics: Back to analogue , 2012, Nature.

[20]  A. MacDonald,et al.  Spontaneous quantum Hall states in chirally stacked few-layer graphene systems. , 2010, Physical review letters.

[21]  I. Hamada,et al.  Comparative van der Waals density-functional study of graphene on metal surfaces , 2010 .

[22]  Hee Cheul Choi,et al.  Direct growth of graphene pad on exfoliated hexagonal boron nitride surface. , 2011, Nanoscale.

[23]  Vitor M. Pereira,et al.  Strained graphene: tight-binding and density functional calculations , 2009, 0905.1573.

[24]  Joongoo Kang,et al.  Electronic structure of graphene and doping effect on SiO 2 , 2008 .

[25]  Pablo Jarillo-Herrero,et al.  Scanning tunnelling microscopy and spectroscopy of ultra-flat graphene on hexagonal boron nitride. , 2011, Nature materials.

[26]  Vijay Kumar,et al.  Direct band gap opening in graphene by BN doping: Ab initio calculations , 2011 .

[27]  Per Hyldgaard,et al.  Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results , 2008, 0803.3623.

[28]  M. Dion,et al.  van der Waals density functional for general geometries. , 2004, Physical review letters.

[29]  J. Brink,et al.  Doping graphene with metal contacts. , 2008, Physical review letters.

[30]  D. Stradi,et al.  Role of dispersion forces in the structure of graphene monolayers on Ru surfaces. , 2011, Physical review letters.

[31]  J. Velasco,et al.  Stacking-dependent band gap and quantum transport in trilayer graphene , 2011 .

[32]  Dapeng Yu,et al.  Tunable and sizable band gap of single-layer graphene sandwiched between hexagonal boron nitride , 2012 .

[33]  J. Zhong,et al.  Band structure engineering of graphene by strain: First-principles calculations , 2008 .

[34]  K. Shepard,et al.  Boron nitride substrates for high-quality graphene electronics. , 2010, Nature nanotechnology.

[35]  Shen Li,et al.  A density functional for sparse matter , 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

[36]  J. Zhong,et al.  Tunable bandgap structures of two-dimensional boron nitride , 2008 .

[37]  Y. Kawazoe,et al.  Chemical functionalization of graphene nanoribbons , 2010 .

[38]  Tony F. Heinz,et al.  Observation of an electrically tunable band gap in trilayer graphene , 2011, 1105.4658.

[39]  K. Jacobsen,et al.  Graphene on metals: A van der Waals density functional study , 2009, 0912.3078.

[40]  Steven G. Louie,et al.  MICROSCOPIC DETERMINATION OF THE INTERLAYER BINDING ENERGY IN GRAPHITE , 1998 .

[41]  F. Guinea,et al.  The electronic properties of graphene , 2007, Reviews of Modern Physics.

[42]  J. Soler,et al.  Efficient implementation of a van der Waals density functional: application to double-wall carbon nanotubes. , 2008, Physical review letters.

[43]  Jun Lou,et al.  Direct growth of graphene/hexagonal boron nitride stacked layers. , 2011, Nano letters.

[44]  Z. Klusek,et al.  Reversible modifications of linear dispersion: Graphene between boron nitride monolayers , 2010, 1007.3238.

[45]  J. Boeckl,et al.  Band gap formation in graphene by in-situ doping , 2011 .

[46]  Hendrik Ulbricht,et al.  Interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons , 2004 .

[47]  Daniel Sánchez-Portal,et al.  Density‐functional method for very large systems with LCAO basis sets , 1997 .

[48]  Effect of electric field on the band structure of graphene/boron nitride and boron nitride/boron nitride bilayers , 2011, 1108.1814.

[49]  Martins,et al.  Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.

[50]  D. Naveh,et al.  Tunable band gaps in bilayer graphene-BN heterostructures. , 2010, Nano letters.

[51]  Neil Savage,et al.  Materials science: Super carbon , 2012, Nature.

[52]  S. Blügel,et al.  Graphene on Ir(111): physisorption with chemical modulation. , 2011, Physical review letters.

[53]  K. Schwarz,et al.  Bonding of hexagonal BN to transition metal surfaces: An ab initio density-functional theory study , 2008 .

[54]  N. Peres,et al.  Field-Effect Tunneling Transistor Based on Vertical Graphene Heterostructures , 2011, Science.

[55]  First-principles study of strain-induced modulation of energy gaps of graphene/BN and BN bilayers , 2011 .

[56]  Jeroen van den Brink,et al.  Substrate-induced band gap in graphene on hexagonal boron nitride: Ab initio density functional calculations , 2007 .

[57]  Bi-Ru Wu Field modulation of the electronic structure of trilayer graphene , 2011 .

[58]  W. Lu,et al.  Nucleation and growth of single crystal graphene on hexagonal boron nitride , 2012 .

[59]  M. Katsnelson,et al.  Adhesion and electronic structure of graphene on hexagonal boron nitride substrates: First-principles investigation within the random phase approximation , 2011, 1105.2379.