Nanoelectronics – theory and simulation

2017

B. de la Torre, M. Svec, G. Foti, O. Krejci, P. Hapala, A. Garcia-Lekue, T. Frederiksen, R. Zboril, A. Arnau, H. Vazquez, and P. Jelinek
Submolecular resolution by variation of inelastic electron tunneling spectroscopy amplitude and its relation to the AFM/STM signal
Phys. Rev. Lett. 119, 166001 (2017) [DOI] [ PDF ]

Here we show scanning tunnelling microscopy (STM), non-contact atomic force microscopy (AFM) and inelastic electron tunnelling spectroscopy (IETS) measurements on organic molecule with a CO-terminated tip at 5K. The high-resolution contrast observed simultaneously in all channels unambiguously demonstrates the common imaging mechanism in STM/AFM/IETS, related to the lateral bending of the CO-functionalized tip. The IETS spectroscopy reveals that the submolecular contrast at 5K consists of both renormalization of vibrational frequency and variation of the amplitude of IETS signal. This finding is also corroborated by first principles simulations. We extend accordingly the probe-particle AFM/STM/IETS model to include these two main ingredients necessary to reproduce the high-resolution IETS contrast. We also employ the first principles simulations to get more insight into different response of frustrated translation and rotational modes of CO-tip during imaging.

E. Minamitani, R. Arafune, T. Frederiksen, T. Suzuki, S. M. F. Shahed, T. Kobayashi, N. Endo, H. Fukidome, S. Watanabe, and T. Komeda
Atomic-scale characterization of the interfacial phonon in graphene/SiC
Phys. Rev. B 96, 155431 (2017) [DOI] [ PDF ]

Epitaxial graphene on SiC that provides wafer-scale and high-quality graphene sheets on an insulating substrate is a promising material to realize graphene-based nanodevices. The presence of the insulating substrate changes the physical properties of free-standing graphene through the interfacial phonon, e.g., limiting the mobility. Despite such known impacts on the material properties, a complete and microscopic picture is missing. Here we report on atomically resolved inelastic electron tunneling spectroscopy (IETS) with a scanning tunneling microscope for epitaxial graphene grown on 4H-SiC(0001). Our data reveals a strong spatial dependence in the IETS spectrum which cannot be explained by intrinsic graphene properties. We show that this variation in the IETS spectrum originates from a localized low-energy vibration of the interfacial Si atom with a dangling bond via ab-initio electronic and phononic state calculations. This insight may help advancing graphene device performance through interfacial control.

T. Jasper-Tönnies, A. Garcia-Lekue, T. Frederiksen, S. Ulrich, R. Herges, and R. Berndt
Conductance of a freestanding conjugated molecular wire (Editors' suggestion )
Phys. Rev. Lett. 119, 066801 (2017) [DOI] [ PDF ]

A freestanding molecular wire is placed vertically on Au(111) using a platform molecule and contacted by a scanning tunneling microscope. Despite the simplicity of the single-molecule junction its conductance G reproducibly varies in a complex manner with the electrode separation. Transport calculations show that G is controlled by a deformation of the molecule, a symmetry mismatch between the tip and molecule orbitals, and the breaking of a C\equivC triple in favor of a Au--C--C bond. This tip-controlled reversible bond formation/rupture alters the electronic spectrum of the junction and the states accessible for transport, resulting in an order of magnitude variation of the conductance.

F. Mazzola, T. Frederiksen, T. Balasubramanian, P. Hofmann, B. Hellsing, and J. W. Wells
Strong electron-phonon coupling in the σ band in graphene
Phys. Rev. B 95, 075430 (2017) [DOI] [ PDF ] [arXiv:1607.00939].

First-principles studies of the electron-phonon coupling in graphene predict a high coupling strength for the σ band with λ values of up to 0.9. Near the top of the σ band, λ is found to be ≈ 0.7. This value is consistent with the recently observed kinks in the σ band dispersion by angle-resolved photoemission. While the photoemission intensity from the σ band is strongly influenced by matrix elements due to sub-lattice interference, these effects differ significantly for data taken in the first and neighboring Brillouin zones. This can be exploited to disentangle the influence of matrix elements and electron-phonon coupling. A rigorous analysis of the experimentally determined complex self-energy using Kramers-Kronig transformations further supports the assignment of the observed kinks to strong electron-phonon coupling and yields a coupling constant of 0.6(1), in excellent agreement with the calculations.

P. Brandimarte, M. Engelund, N. Papior, A. Garcia-Lekue, T. Frederiksen, D. Sánchez-Portal
A tunable electronic beam splitter realized with crossed graphene nanoribbons
J. Chem. Phys. 146, 092318 (2017) [DOI] [ PDF ] [arXiv:1611.03337].

Graphene nanoribbons (GNRs) are promising components in future nanoelectronics due to the large mobility of graphene electrons and their tunable electronic band gap in combination with recent experimental developments of on-surface chemistry strategies for their growth. Here we explore a prototype 4-terminal semiconducting device formed by two crossed armchair GNRs (AGNRs) using state-of-the-art first-principles transport methods. We analyze in detail the roles of intersection angle, stacking order, inter-GNR separation, and finite voltages on the transport characteristics. Interestingly, when the AGNRs intersect at θ=60˚, electrons injected from one terminal can be split into two outgoing waves with a tunable ratio around 50% and with almost negligible back-reflection. The splitted electron wave is found to propagate partly straight across the intersection region in one ribbon and partly in one direction of the other ribbon, i.e., in analogy of an optical beam splitter. Our simulations further identify realistic conditions for which this semiconducting device can act as a mechanically controllable electronic beam splitter with possible applications in carbon-based quantum electronic circuits and electron optics. We rationalize our findings with a simple model that suggests that electronic beam splitters can generally be realized with crossed GNRs.

N. Papior, N. Lorente, T. Frederiksen, A. García, and M. Brandbyge
Improvements on non-equilibrium and transport Green function techniques: the next-generation TRANSIESTA
Comput. Phys. Commun. 212, 8–24 (2017) [DOI] [ PDF ] [arXiv:1607.04464].

We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes (N≥1) with individual chemical potentials and electronic temperatures. We describe its novel methods for electrostatic gating, contour opti- mizations, and assertion of charge conservation, as well as the newly implemented algorithms for optimized and scalable matrix inversion, performance-critical pivoting, and hybrid parallellization. Additionally, a generic NEGF post-processing code (tbtrans/phtrans) for electron and phonon transport is presented with several novelties such as Hamiltonian interpolations, N≥1 electrode capability, bond-currents, generalized interface for user-defned tight-binding transport, transmission projection using eigenstates of a projected Hamiltonian, and fast inversion algorithms for large-scale simulations easily exceeding 106 atoms on workstation computers. The new features of both codes are demonstrated and bench-marked for relevant test systems.