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Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominate mechanism for the…

Materials Science · Physics 2015-06-19 Wei Gao , Penghao Xiao , Graeme Henkelman , Kenneth M. Liechti , Rui Huang

We present a benchmarking protocol that combines the characterization of boron nitride (BN) crystals and films with the evaluation of the electronic properties of graphene on these substrates. Our study includes hBN crystals grown under…

Undoped graphene (Gr) sheets at low temperatures are known, via Random Phase Approximation (RPA) calculations, to exhibit unusual van der Waals (vdW) forces. Here we show that graphene is the first known system where effects beyond the RPA…

Strongly Correlated Electrons · Physics 2014-06-03 John F. Dobson , Tim Gould , Giovanni Vignale

Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…

Mesoscale and Nanoscale Physics · Physics 2014-10-08 Pablo San-Jose , Ángel Gutiérrez , Mauricio Sturla , Francisco Guinea

In this work we demonstrate that a free-standing van der Waals heterostructure, usually regarded as a flat object, can exhibit an intrinsic buckled atomic structure resulting from the interaction between two layers with a small lattice…

We investigate key electrical properties of monolayer graphene assembled by chemical-vapor-deposition (CVD) as impacted by supporting substrate material. Graphene field-effect transistors (GFETs) were fabricated with carbon channel placing…

Materials Science · Physics 2015-05-28 Edwin Kim , Tianhua Yu , Eui Sang Song , Bin Yu

Intercalation reactions modify the charge density in van der Waals (vdW) materials through coupled electronic-ionic charge accumulation, and are susceptible to modulation by interlayer hybridization in vdW heterostructures. Here, we…

The effect of an hexagonal boron nitride (hBN) layer close aligned with twisted bilayer graphene (TBG) is studied. At sufficiently low angles between twisted bilayer graphene and hBN, $\theta_{hBN} \lesssim 2^\circ$, the graphene electronic…

Strongly Correlated Electrons · Physics 2020-10-28 Tommaso Cea , Pierre A. Pantaleon , Francisco Guinea

Van der Waals single-layer materials are characterized by an inherent extremely low bending rigidity and therefore are prone to nanoscale structural modifications due to substrate interactions. Such interactions can induce excess charge…

Two-dimensional (2D) hexagonal boron nitride (BN) nanosheets are excellent dielectric substrate for graphene, molybdenum disulfide and many other 2D nanomaterials based electronic and photonic devices. To optimize the performance of these…

Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…

Emergent color centers with accessible spins hosted by van der Waals materials have attracted substantial interest in recent years due to their significant potential for implementing transformative quantum sensing technologies. Hexagonal…

Hexagonal boron nitride (hBN) is drawing increasing attention as an insulator and substrate material to develop next generation graphene-based electronic devices. In this paper, we investigate the quantum transport in heterostructures…

Mesoscale and Nanoscale Physics · Physics 2015-06-30 Y. Zhao , Z. Wan , X. Xu , S. R. Patil , U. Hetmaniuk , M. P. Anantram

Electric field screening plays an important role in the physical and chemical properties of materials and their devices. Here, we use a compelling set of theoretical and experimental techniques involving van der Waals (vdW) ab initio…

Mesoscale and Nanoscale Physics · Physics 2018-05-09 Lu Hua Li , Tian Tian , Qiran Cai , Chih-Jen Shih , Elton J. G. Santos

Electrochemical intercalation is a powerful method for tuning the electronic properties of layered solids. In this work, we report an electro-chemical strategy to controllably intercalate lithium ions into a series of van der Waals (vdW)…

Van der Waals (vdW) assembly of two-dimensional materials has been long recognized as a powerful tool to create unique systems with properties that cannot be found in natural compounds. However, among the variety of vdW heterostructures and…

We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…

Mesoscale and Nanoscale Physics · Physics 2020-03-18 Nzar Rauf Abdullah , Hunar Omar Rashid , Mohammad T. Kareem , Chi-Shung Tang , Andrei Manolescu , Vidar Gudmundsson

Graphene and graphene-based materials exhibit exceptional optical and electrical properties with great promise for novel applications in light detection. However, several challenges prevent the full exploitation of these properties in…

Materials Science · Physics 2018-09-20 Adolfo De Sanctis , Jake D. Mehew , Monica F. Craciun , Saverio Russo

Graphene holds great promise for post-silicon electronics, however, it faces two main challenges: opening up a bandgap and finding a suitable substrate material. In principle, graphene on hexagonal boron nitride (hBN) substrate provides…

Mesoscale and Nanoscale Physics · Physics 2011-10-27 Neerav Kharche , Saroj K. Nayak

The recently discovered spin defects in hexagonal boron nitride (hBN), a layered van der Waals material, have great potential in quantum sensing. However, the photoluminescence and the contrast of the optically detected magnetic resonance…