Substrate-induced band gap in graphene on hexagonal boron nitride:Ab initiodensity functional calculations

Gianluca Giovannetti; Petr A. Khomyakov; Geert Brocks; Paul J. Kelly; Jeroen van den Brink

doi:10.1103/physrevb.76.073103

Abstract

\n Contains fulltext :\n 36524.pdf ( ) (Open Access)\n

Keywords

GrapheneMaterials scienceBand gapAb initioDensity functional theoryHexagonal boron nitrideSubstrate (aquarium)Electronic band structureBoron nitrideGraphene nanoribbonsAb initio quantum chemistry methodsBoronCondensed matter physicsComputational chemistryNanotechnologyChemistryOptoelectronicsPhysicsQuantum mechanics

Affiliated Institutions

Related Publications

Band nesting and the optical response of two-dimensional semiconducting transition metal dichalcogenides

Alexandra Carvalho , R. M. Ribeiro , A. H. Castro Neto

We have studied the optical conductivity of two-dimensional (2D)\nsemiconducting transition metal dichalcogenides (STMDC) using ab-initio density\nfunctional theory (DFT). We fi...

2013 Physical Review B 326 citations

Atomic Structure of Graphene on SiO2

Masa Ishigami , Jianhao Chen , William Cullen +2 more

We employ scanning probe microscopy to reveal atomic structures and nanoscale morphology of graphene-based electronic devices (i.e., a graphene sheet supported by an insulating ...

2015 1146 citations

Hybrid density functional study of structural and electronic properties of functionalized Ti<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow/><mml:mrow><mml:mi>n</mml:mi><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mi>X</mml:mi><mml:mi>n</mml:mi></mml:msub></mml:mrow></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>X</mml:mi><mml:mo>=</mml:mo><mml:mi mathvariant="normal">C</mml:mi></mml:mrow></mml:math>, N) monolayers

Yu Xie , Paul R. C. Kent

Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene mono...

2013 Physical Review B 582 citations

Effect of exchange and correlation on bulk properties of MgO, NiO, and CoO

Thomas Bredow , Andrea R. Gerson

Bulk properties of the isostructural oxides MgO, NiO, and CoO have been calculated quantum chemically with periodic models and compared with experimental data from the literatur...

2000 Physical review. B, Condensed matter 393 citations

Stable, Single-Layer MX2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure

Can Ataca , Hasan Şahin , S. Çiraci

Recent studies have revealed that single-layer transition-metal oxides and dichalcogenides (MX 2) might offer properties superior to those of graphene. So far, only very few MX ...

2012 The Journal of Physical Chemistry C 1361 citations

Publication Info

Year: 2007
Type: article
Volume: 76
Issue: 7
Citations: 1490
Access: Closed

External Links

View on DOI.org

Social Impact

Altmetric

Substrate-induced band gap in graphene on hexagonal boron nitride:Ab initiodensity functional calculations

PlumX Metrics

Social media, news, blog, policy document mentions

Citation Metrics

1490

OpenAlex

Cite This

APA Style

                            
                                
                                    Gianluca Giovannetti, 
                                
                                    Petr A. Khomyakov, 
                                
                                    Geert Brocks
                                
                                et al.
                            
                            (2007). 
                            Substrate-induced band gap in graphene on hexagonal boron nitride:<i>Ab initio</i>density functional calculations. 
                            Physical Review B
                            , 76
                            (7)
                            .
                            https://doi.org/10.1103/physrevb.76.073103
                        

Identifiers

DOI: 10.1103/physrevb.76.073103