2017

Strong electron-phonon coupling in the sigma band of graphene

Simple vertex correction improves GW band energies of bulk and two-dimensional crystals

Sputtering an exterior metal coating on copper enclosure for large-scale growth of single-crystalline graphene

Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide taS₂

Spin-dependent electron-phonon coupling in the valence band of single-layer WS₂

Nonlocal quasinormal modes for arbitrarily shaped three-dimensional plasmonic resonators

Sulfide perovskites for solar energy conversion applications: Computational screening and synthesis of the selected compound laYS₃

Kuhar, K., Crovetto, A., Pandey, M., Thygesen, K. S., Seger, B., Vesborg, P. C. K., Hansen, O., Chorkendorff, I. and Jacobsen, K. W.
Energy & Environmental Science 10 (12), 2579-2593
doi: 10.1039/C7EE02702H
Open access: No

Symmetry-forbidden intervalley scattering by atomic defects in monolayer transition-metal dichalcogenides

Kaasbjerg, K., Martiny, J. H. J., Low, T. and Jauho, A.-P.
Physical Review B 96 (24), 241411
doi: 10.1103/PhysRevB.96.241411
Open access: Yes
Link to open access

Elements of eoarchean life trapped in mineral inclusions

Hassenkam, T., Andersson, M. P., Dalby, K. N., Mackenzie, D. M. A. and Rosing, M. T.
Nature 548, 7665, 78-81 (2017)
doi: 10.1038/nature23261
Open access: No

Surface theorem for the chern-simons axion coupling

Olsen, T., Taherinejad, M., Vanderbilt, D. and Souza, I. 
Physical Review B 95 (7), 075137
doi: 10.1103/PhysRevB.95.075137
Open access: Yes
Link to open access

Nonlocal plasmonic response of doped and optically pumped graphene, MoS₂, and black phosphorus

Petersen, R., Pedersen, T. G., and García de Abajo, F. J.
Physical Review B 96, 205430 (2017)
doi: 10.1103/PhysRevB.96.205430
Open access: Yes
Link to open access

Hydrodynamic model approach to the formation of plasmonic wakes in graphene

A. J. Chaves, N. M. R. Peres, G. Smirnov, and N. Asger Mortensen
Physical Review B 96, 195438 (2017)
doi: 10.1103/PhysRevB.96.195438
Open access: Yes
Link to open access

Reversible hysteresis inversion in MoS₂ field effect transistors

Kaushik, N., Mackenzie, D. M. A., Thakar, K., Goyal, N., Mukherjee, B., Boggild, P., Petersen, D. H. and Lodha, S. 
Npj 2D Materials and Applications 1 1, 34 (2017)
doi: 10.1038/s41699-017-0038-y
Open access: Yes
Link to open access

Batch fabrication of nanopatterned graphene devices via nanoimprint lithography

Mackenzie, D. M. A., Smistrup, K., Whelan, P. R., Luo, B., Shivayogimath, A., Nielsen, T., Petersen, D. H., Messina, S. A. and Bøggild, P.
Applied Physics Letters 111 19, 193103 (2017)
doi: 10.1063/1.5010923
Open access: Yes
Link to open access

Assessing the performance of the random phase approximation for exchange and superexchange coupling constants in magnetic crystalline solids

Olsen, T.
Physical Review B 96 12, 125143 (2017)
doi: 10.1103/PhysRevB.96.125143
Open access: Yes
Link to open access

Quantum coherent multielectron processes in an atomic scale contact

Peters, P.-J., Xu, F., Kaasbjerg, K., Rastelli, G., Belzig, W. and Berndt, R.
Review Letters 119 6, 066803 (2017)
doi: 10.1103/PhysRevLett.119.066803
Open access: Yes
Link to open access

Effect of edge plasmons on the optical properties of MoS₂ monolayer flakes

Rossi, T. P., Winther, K. T., Jacobsen, K. W., Nieminen, R. M., Puska, M. J. and Thygesen, K. S. 
Physical Review B 96 15, 155407 (2017)
doi: 10.1103/PhysRevB.96.155407
Open access: Yes
Link to open access

Thermoelectrics in Coulomb-coupled quantum dots: Cotunneling and energy-dependent lead couplings

Walldorf, N., Jauho, A-P., and Kaasbjerg, K.
Physical Review B, 96, 115415 (2017)
doi: 10.1103/PhysRevB.96.115415
Open access: Yes
Link to open access

Linear and nonlinear optical response of crystals using length and velocity gauges: Effect of basis truncation

Taghizadeh, A., Hipolito, F., and Pedersen, T. G.
Physical Review B 96, 195413 (2017)
doi: 10.1103/PhysRevB.96.195413
Open access: Yes
Link to open access

Dark excitations in monolayer transition metal dichalcogenides

Deilmann, T. and Thygesen, K. S. 
Physical Review B 96 (20), 201113
doi:10.1103/PhysRevB.96.201113
Open access: Yes
Link to open access

Impact of Graphene on the Polarizability of a Neighbour Nanoparticle: A Dyadic Green’s Function Study

Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters

Obersteiner, V., Huhs, G., Papior, N. R., and Zojer, E.
Nano letters
doi: 10.1021/acs.nanolett.7b03066
Open access: Yes

Plasmons in Dimensionally Mismatched Coulomb Coupled Graphene Systems

Badalyan, S. M., Shylau, A. A., and Jauho, A-P.
Physical Review Letters, 119, 12 (2017)
doi: 10.1103/PhysRevLett.119.126801
Open access: Yes
Link to open access

First-principles electron transport with phonon coupling: Large scale at low cost

Gunst, T., Markussen, T., Palsgaard, M. L. N., Stokbro, K., and Brandbyge, M.
Physical Review B 96, 161404 (2017)
doi: 10.1103/PhysRevB.96.161404
Open access: Yes
Link to open access

Strong plasmon-phonon splitting and hybridization in 2D materials revealed through a self-energy approach

Settnes, M., Saavedra, J. R. M., Thygesen, K. S., Jauho, A.-P., García de Abajo, J. and Mortensen, N. A.
ACS Photonics 4 11, 2908 (2017)
doi: 10.1021/acsphotonics.7b00928
Open access: No

Mapping the electrical properties of large-area graphene

Bøggild, P., Mackenzie, D. M. A., Whelan, P. R., Petersen, D. H., Buron, J. D., Zurutuza, A., Gallop, J., Hao, J., Jepsen, P. U.
2D Materials, 4(4), 42003, (2017)
doi: 10.1088/2053-1583/aa8683
Open access: Yes

Stark effect and polarizability of graphene quantum dots

Pedersen, T. G.
Physical Review B, 96(11), 115432 (2017).
doi: 10.1103/PhysRevB.96.115432
Open access: Yes
Link to open access

Efficient electro-optic modulation in low-loss graphene-plasmonic slot waveguides

Ding, Y., Guan, X., Zhu, X., Hu, H., Bozhevolnyi, S. I., Oxenloewe, L. K., Jin, K., Mortensen, N. A. and Xiao, S.
Nanoscale, 9, 15576 (2017)
doi: 10.1039/C7NR05994A
Open access:No

Hybridized Plasmons in 2D Nano-slits: From Graphene to Anisotropic 2D Materials

Goncalves, P.A.D., Xiao, S. Xiao, N., Peres, M. R., and Mortensen, N.A.
ACS Photonics, 4 (2017)
doi: 10.1021/acsphotonics.7b00558
Open Access: No

Spin-caloritronic batteries

Yu, X.-Q., Zhu, Z.-G., Su, G. and Jauho, A. P.
Physical Review Applied 8 (5), 054038
doi: 10.1103/PhysRevApplied.8.054038
Open access: Yes
Link to open access

Nanostructured graphene for spintronics

Gregersen, S. S., Power, S., & Jauho, A-P.
Physical Review B Condensed Matter, 95(12), 121406 (2017)
doi: 10.1103/PhysRevB.95.121406
Open access: Yes
Link to open access

Valley-polarized quantum transport generated by gauge fields in graphene

Settnes, M., Garcia, J. H., & Roche, S.
2D materials, 4(3), 031006 (2017)
doi: 10.1088/2053-1583/aa7cbd
Open access: No

Probing the Gas-Phase Dynamics of Graphene Chemical Vapour Deposition using in-situ UV Absorption Spectroscopy

Shivayogimath, A., Mackenzie, D., Luo, B., Hansen, O., Bøggild, P., and Booth, T.
Scientific Reports, 7 (6183), (2017)
doi: 10.1038/s41598-017-06276-y
Open access: Yes

Two-Dimensional MXenes as Catalysts for Electrochemical Hydrogen Evolution: A Computational Screening Study

Pandey, M., and Thygesen, K. S.
Journal of Physical Chemistry C, 121 (25), 13593-13598 (2017)
doi: 10.1021/acs.jpcc.7b05270
Open access: No

Optical reconfiguration and polarization control in semi-continuous gold films close to the percolation threshold

Frydendahl, C., Repan, T., Geisler, M., Novikov, S.M., Beermann, J., Lavrinenko, A., Xiao, S., Bozhevolnyi, S.I., Mortensen, N.A., and Stenger, N.
Nanoscale 9, 12014 (2017)
doi: 10.1039/C7NR03378H
Open access: Yes
Link to open access

Size-dependent nonlocal effects in plasmonic semiconductor particles

Maack, J.R., Mortensen, N.A., and Wubs, M.
EPL 119, 17003 (2017)
doi: 10.1209/0295-5075/119/17003
Open access: Yes
Link to open access

Electron trajectories and magnetotransport in nanopatterned graphene under commensurability conditions

Power, S. R., Thomsen, M. R., Jauho, A.-P., and Pedersen, T. G.
Physical Review B 96, 075425 (2017)
doi:10.1103/PhysRevB.96.075425
Open access:Yes
Link to open access

How nonlocal damping reduces plasmon-enhanced fluorescence in ultranarrow gaps

Tserkezis, C., Mortensen, N. A., and Wubs M.
Physical Review B 96, 085413 (2017)
doi: 10.1103/PhysRevB.96.085413
Open access:Yes
Link to open access

Layered Van der Waals crystals with hyperbolic light dispersion

Gjerding, M., Petersen, R., Petersen, T. G., Mortensen, N. A., and Thygesen, K. S. 
Nature Communications 8, 320 (2017)
doi: 10.1038/s41467-017-00412-y
Open access: Yes

A hybridizable discontinuous Galerkin method for solving nonlocal optical response models

Li, L., Lanteri, S., Mortensen, N.A., and Wubs, M.
Computer Physics Communications 219, 99-107 (2017)
doi: 10.1016/j.cpc.2017.05.012
Open access: No

On the origin of nonlocal damping in plasmonic monomers and dimers

Tserkezis, C., Yan, W., Hsieh, W., Sun, G., Khurgin, J. B., Wubs, M. and Mortensen, N. A.
International Journal of Modern Physics B, 31, 1740005 (2017)
doi: 10.1142/S0217979217400057
Open access: No

Electron-phonon scattering from Green’s function transport combined with Molecular Dynamics: Applications to mobility predictions

Markussen, T., Palsgaard, M., Stradi, D., Gunst, T., Brandbyge, M., Stokbro, K.
Physical Review B 95, 245210 (2017)
doi: 10.1103/PhysRevB.95.245210
Open access:Yes
Link to open access

Electrospinning of Xanthan Polysaccharide

Shekarforoush, E., Faralli, A., Ndoni, S., Mendes, A. C. L., and Chronakis, I. S.
Macromolecular Materials & Engineering (2017)
doi: 10.1002/mame.201700067
Open access:No

Analytical Dirac model of graphene rings, dots, and antidots in magnetic fields

Thomsen, M. R., and Pedersen, T. G.
Physical Review B 95, 235427
doi: 10.1103/PhysRevB.95.235427
Open access: Yes
Link to open access

Nonlinear optical response of relativistic energy bands: Application to phosphorene

Pedersen, T. G.
Physical Review B 95, 235419
doi: 10.1103/PhysRevB.95.235419
Open access: Yes
Link to open access

Probing the local nature of excitons and plasmons in few-layer MoS₂

Nerl, H. C., Winther, K. T., Hage, F. S., Thygesen, K. S., Houben, L., Backes, C., Coleman, J. N., Ramasse, Q. M. and Nicolosi, V.
npj 2D Materials and Applications 1, 2 (2017)
doi: 10.1038/s41699-017-0003-9
Open access: Yes

Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures

Thygesen, K. S.
2D Materials 4, 022004 (2017)
doi: 10.1088/2053-1583/aa6432
Open access: Yes

Band structure engineered layered metals for low-loss plasmonics

Gjerding, M. N., Pandey, M., and Thygesen, K. S.
Nature Communications 8, 15133 (2017)
doi: 10.1038/ncomms15133
Open access: Yes

Band structure engineering in van der Waals heterostructures via dielectric screening: the GΔW method

Winther, K. T., and Thygesen, K. S.
2D materials 4 (2), 025059 (2017)
doi: 10.1088/2053-1583/aa6531
Open access: No

Interlayer Excitons and Band Alignment in MoS₂/hBN/WSe₂ van der Waals Heterostructures

Latini, S., Winther, K. T., Olsen, T., and Thygesen, K. S.
Nano Letters 17 (2), 938-945 (2017)
doi: 10.1021/acs.nanolett.6b04275
Open access: No

Suppression of intrinsic roughness in encapsulated graphene

Thomsen, J. D., Gunst, T., Gregersen, S. S., Gammelgaard, L., Jessen, B. S., Mackenzie, D. M. A., Watanabe, K., Taniguchi, T., Bøggild, P., and Booth, T. J.
Physical review B 96, 014101 (2017)
doi: 10.1103/PhysRevB.96.014101
Open access: Yes
Link to open access

Quality assessment of graphene: Continuity, uniformity, and accuracy of mobility measurements

Mackenzie, D. M. A., Buron, J. D., Whelan, P. R., Caridad, J. M., Bjergfelt, M., Luo, B., Shivayogimath, A.,Smitshuysen, A. L., Thomsen, J. D., Gammelgaard, L., Zultak, J., Jessen, B. S., Bøggild, P., and Petersen, D. H.
Nano Research, 1-10 (2017)
doi: 10.1007/s12274-017-1570-y
Open access:No

Real-time oxide evolution of copper protected by graphene and boron nitride barriers

Galbiati, M., Stoot, A. C., Mackenzie, D., Bøggild, P., and Camilli, L.
Scientific Reports 7, 39770 (2017)
doi: 10.1038/srep39770
Open access: Yes

22(17)

Self-assembly of ordered graphene nanodot arrays

Camilli, L., Jørgensen, J. H., Tersoff, J., Stoot, A. C., Balog, R., Cassidy, A., Sadowski, J. T.,Bøggild, P. and Hornekær, L.
Nature Communications 8, 47 (2017)
doi: 10.1038/s41467-017-00042-4
Open access: Yes

Structural Transformations in Two-dimensional Transition-Metal Dichalcogenide MoS₂ under an Electron Beam: Insights from First-Principles Calculations

Kretschmer, S., Komsa, H.-P., Bøggild, P., and Krasheninnikov, A. V.
The Journal of Physical Chemistry Letters 8 (13), 3061-3067 (2017).
doi: 10.1021/acs.jpclett.7b01177
Open access: No

Robust mapping of electrical properties of graphene from terahertz time-domain spectroscopy with timing jitter correction

Whelan, P. R., Iwaszczuk, K., Wang, R., Hofmann, S., Bøggild, P., and Jepsen, P. U.
Optics express 25 (3), 2725-2732 (2017)
doi: 10.1364/OE.25.002725
Open access: Yes

19 (17)

Graphene antidot lattice transport measurements. 

Mackenzie, D., Cagliani, A., Gammelgaard, L., Jessen, B. S., Petersen, D. H., and Bøggild, P.
International Journal of Nanotechnology, 14 ,1-6 (2017).
doi: 10.1504/IJNT.2017.082469
Open access: No

• A two-dimensional Dirac fermion microscope

  Bøggild, P., Caridad, J. M., Stampfer, C., Calogero, G., Papior, N. R. and Brandbyge, M.
  Nature communications 8, 15783 (2017)
  doi: 10.1038/ncomms15783
  Open access: Yes

Raman spectral indicators of catalyst decoupling for transfer of CVD grown 2D materials

Whelan, P. R., Jessen, B. S., Wang, R., Luo, B., Stoot, A. C., Mackenzie, D. M.A., Braeuninger-Weimer, P., Jouvray, A., Prager, L., Camilli, L., Hofmann, S., Bøggild, P. and Booth, T. J.
Carbon 117, 75-81 (2017)
doi: 10.1016/j.carbon.2017.02.028
Open access:No

Quantum corrections in nanoplasmonics: shape, scale, and material

Christensen, T., Yan, W., Jauho, A.-P., Soljacic, M. and Mortensen, N. A.
Physical Review Letters 118, 157402 (2017)
doi: 10.1103/PhysRevLett.118.157402
Open access: Yes
Link to open access

White light generation and anisotropic damage in gold films near percolation threshold

Novikov, S.M., Frydendahl, C., Beermann, J., Zenin, V.A., Stenger, N., Coello, V., Mortensen, N.A. and Bozhevolnyi, S.I.
ACS Photonics 4 (5), 1207–1215 (2017)
doi: 10.1021/acsphotonics.7b00107
Open access: Yes
Link to open access

Slow-light-enhanced energy efficiency for the graphene microheater on silicon photonic crystal waveguides

Yan, S., Zhu, X., Frandsen, L. H., Xiao, S., Mortensen, N. A., Dong, J. and Ding, Y. 
Nature Communications 8, 14411 (2017)
doi: 10.1038/ncomms14411
Open access: Yes

Linear and nonlinear optical response of one-dimensional semiconductors: finite-size and Franz–Keldysh effects

Bonabi, F. and Pedersen, T. G.
Journal of Physics: Condensed Matter 29 (16) 165702 (2017)
doi: 10.1088/1361-648X/aa5d95
Open access: No

Universal description of channel plasmons in two-dimensional material

Gonçalves, P. A. D., Bozhevolnyi, S. I., Mortensen, N. A. and Peres, N. M. R.
Optica 4 (6), 595-600 (2017)
doi: 10.1364/OPTICA.4.000595
Open access: Yes

Plasmonic silicon Schottky photodetectors: The physics behind graphene enhanced internal photoemission

Levy, U., Grajower, M., Gonçalves, P. A. D., Mortensen, N. A. and Khurgin, J. B.
APL photonics 2 (2), 026103 (2017)
doi: 10.1063/1.4973537
Open access: Yes

Improvements on non-equilibrium and transport Green function techniques: The next-generation TRANSIESTA

Papior, N. R., Lorente, N., Frederiksen, T., Garcia, A. and Brandbyge, M.
Computer Physics Communications, 212, 8–24 (2017)
doi: 10.1016/j.cpc.2016.09.022
Open access: Yes

Flexural-phonon scattering induced by eletrostatic gating in graphene

Gunst, T., Kaasbjerg, K. and Brandbyge, M.
Physical Review Letters, 118, 046601 (2017)
doi: 10.1103/PhysRevLett.118.046601
Open access: Yes
Link to open access

Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene

Barrios-Vargas, J. E., Falkenberg, J. T., Soriano, D., Cummings, A.W., Brandbyge, M. and Roche, S.
2D materials 4, (2) 025009 (2017)
doi: 10.1088/2053-1583/aa59de
Open access:No

Interface band gap narrowing behind open circuit voltage losses in Cu₂ZnSnS₄ solar cells

Crovetto, A., Palsgaard, M. L. N., Gunst, T., Markussen, T., Stokbro, K., Brandbyge, M. and Hansen, O.
Applied Physics Letters, 110, 083903 (2017).
doi: 10.1063/1.4976830
Open access: Yes
Link to open access

Field effect in graphene-based van der Waals heterostructures: Stacking sequence matters 

Stradi, D., Papior, N. R., Hansen, O. and Brandbyge, M.
Nano Letters 17, 2660-2666 (2017)
doi: 10.1021/acs.nanolett.7b00473
Open access: No

Stark effect in finite-barrier quantum wells, wires, and dots

Pedersen, T. G.
New Journal of Physics 19,  043011 (2017)
doi: 10.1088/1367-2630/aa6499
Open access:Yes

Model dielectric function for 2D semiconductors including substrate screening

Trolle, M. L., Pedersen, T. G., and Veniard, V.
Scientific Reports 7, 39844 (2017)
doi: 10.1038/srep39844
Open Access: Yes

Classification of DNA nucleotides with transverse tunneling currents

Pedersen, J. N., Boynton, P., Di Ventra, M., Jauho, A.-P. and Flyvbjerg, H.
Nanotechnology 28 (1), 015502 (2017)
doi: 10.1088/0957-4484/28/1/015502
Open access: Yes
Link to open access           

Synthesis and characterization of ferrocene containing block copolymers

Chernyy, S., Wang, Z., Kirkensgaard, J. J. K., Bakke, A., Mortensen, K., Ndoni, S. and Almdal, K.
Journal of Polymer Science Part A: Polymer Chemistry 55 (3), 495-503 (2017)
doi: 10.1002/pola.28435
Open access: Yes
Link to open access

Broadband infrared absorption enhancement by electroless-deposited silver nanoparticles

Gritti, C., Raza, S., Kadkhodazadeh, S., Kardynal, B., Malureanu, R., Mortensen, N. A. and Lavrinenko Andrei, V.
Nanophotonics 6 (1), 289-297 (2017)
doi: 10.1515/nanoph-2016-0114
Open access: Yes

Transport properties of nanostructured graphene

New approaches for first-principles modelling of inelastic transport in nanoscale semiconductor devices with thousands of atoms

Gunst, T., Brandbyge, M., Palsgaard, M., Markussen, T. and Stokbro, K.
International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Kamakura, 13-16. (2017)
doi: 10.23919/SISPAD.2017.8085252
Open access: No