Dirac model of electronic transport in graphene antidot barriers

In order to use graphene for semiconductor applications, such as transistors with high on/off ratios, a band gap must be introduced into this otherwise semimetallic material. A promising method of achieving a band gap is by introducing nanoscale perforations (antidots) in a periodic pattern, known as a graphene antidot lattice (GAL). A graphene antidot barrier (GAB) can be made by introducing a 1D GAL strip in an otherwise pristine sheet of graphene. In this paper, we will use the Dirac equation (DE) with a spatially varying mass term to calculate the electronic transport through such structures. Our approach is much more general than previous attempts to use the Dirac equation to calculate scattering of Dirac electrons on antidots. The advantage of using the DE is that the computational time is scale invariant and our method may therefore be used to calculate properties of arbitrarily large structures. We show that the results of our Dirac model are in quantitative agreement with tight-binding for hexagonal antidots with armchair edges. Furthermore, for a wide range of structures, we verify that a relatively narrow GAB, with only a few antidots in the unit cell, is sufficient to give rise to a transport gap

Electronic and optical properties of graphene antidot lattices: Comparison of Dirac and tight-binding models

The electronic properties of graphene may be changed from semimetallic to semiconducting by introducing perforations (antidots) in a periodic pattern. The properties of such graphene antidot lattices (GALs) have previously been studied using atomistic models, which are very time consuming for large structures. We present a continuum model that uses the Dirac equation (DE) to describe the electronic and optical properties of GALs. The advantages of the Dirac model are that the calculation time does not depend on the size of the structures and that the results are scalable. In addition, an approximation of the band gap using the DE is presented. The Dirac model is compared with nearest-neighbour tight-binding (TB) in order to assess its accuracy. Extended zigzag regions give rise to localized edge states, whereas armchair edges do not. We find that the Dirac model is in quantitative agreement with TB for GALs without edge states, but deviates for antidots with large zigzag regions.Comment: 15 pages, 7 figures. Accepted by Journal of Physics: Condensed matte

A library of ab initio Raman spectra for automated identification of 2D materials

Raman spectroscopy is frequently used to identify composition, structure and layer thickness of 2D materials. Here, we describe an efficient first-principles workflow for calculating resonant first-order Raman spectra of solids within third-order perturbation theory employing a localized atomic orbital basis set. The method is used to obtain the Raman spectra of 733 different monolayers selected from the computational 2D materials database (C2DB). We benchmark the computational scheme against available experimental data for 15 known monolayers. Furthermore, we propose an automatic procedure for identifying a material based on an input experimental Raman spectrum and illustrate it for the cases of MoS$_2$ (H-phase) and WTe$_2$ (T$^\prime$-phase). The Raman spectra of all materials at different excitation frequencies and polarization configurations are freely available from the C2DB. Our comprehensive and easily accessible library of \textit{ab initio} Raman spectra should be valuable for both theoreticians and experimentalists in the field of 2D materialsComment: 17 pages, 7 figure

Sand Penetration By High-Speed Projectiles

Tungsten projectiles were shot into sand at velocities between 600 and 2200 m/s. Penetration was maximum at about 775 m/s. Below that velocity, projectiles were apparently stabilized by a fin set. Above that velocity, projectiles were broken by transverse loads. High-speed penetration resulted in comminution of sand particles, reducing their size by about 1000 times.Mechanical Engineerin

Bubble coalescence in breathing DNA: Two vicious walkers in opposite potentials

We investigate the coalescence of two DNA-bubbles initially located at weak segments and separated by a more stable barrier region in a designed construct of double-stranded DNA. The characteristic time for bubble coalescence and the corresponding distribution are derived, as well as the distribution of coalescence positions along the barrier. Below the melting temperature, we find a Kramers-type barrier crossing behaviour, while at high temperatures, the bubble corners perform drift-diffusion towards coalescence. The results are obtained by mapping the bubble dynamics on the problem of two vicious walkers in opposite potentials.Comment: 7 pages, 4 figure

Commuting self-adjoint extensions of symmetric operators defined from the partial derivatives

We consider the problem of finding commuting self-adjoint extensions of the partial derivatives {(1/i)(\partial/\partial x_j):j=1,...,d} with domain C_c^\infty(\Omega) where the self-adjointness is defined relative to L^2(\Omega), and \Omega is a given open subset of R^d. The measure on \Omega is Lebesgue measure on R^d restricted to \Omega. The problem originates with I.E. Segal and B. Fuglede, and is difficult in general. In this paper, we provide a representation-theoretic answer in the special case when \Omega=I\times\Omega_2 and I is an open interval. We then apply the results to the case when \Omega is a d-cube, I^d, and we describe possible subsets \Lambda of R^d such that {e^(i2\pi\lambda \dot x) restricted to I^d:\lambda\in\Lambda} is an orthonormal basis in L^2(I^d).Comment: LaTeX2e amsart class, 18 pages, 2 figures; PACS numbers 02.20.Km, 02.30.Nw, 02.30.Tb, 02.60.-x, 03.65.-w, 03.65.Bz, 03.65.Db, 61.12.Bt, 61.44.B