1.9k citations · 2.9k across the 17 of their papers we have counts for
17 papers
First principles evaluation of fcc ruthenium for use in advanced interconnects
Timothy M. Philip, Nicholas A. Lanzillo, Tue Gunst +4
As the semiconductor industry turns to alternate conductors to replace Cu for future interconnect nodes, much attention as been focused on evaluating the electrical performance of…
QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
Søren Smidstrup, Troels Markussen, Pieter Vancraeyveld +19
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different…
Efficient first-principles calculation of phonon assisted photocurrent in large-scale solar cell devices
Mattias Palsgaard, Troels Markussen, Tue Gunst +2
We present a straightforward and computationally cheap method to obtain the phonon-assisted photocurrent in large-scale devices from first-principles transport calculations. The ph…
First-Principles Electron Transport with Phonon Coupling: Large-Scale at Low Cost
Tue Gunst, Troels Markussen, Mattias L. N. Palsgaard +2
Phonon-assisted tunneling plays a crucial role for electronic device performance and even more so with future size down-scaling. We show how one can include this effect in large-sc…
Interface band gap narrowing behind open circuit voltage losses in CuZnSnS solar cells
Andrea Crovetto, Mattias Palsgaard, Tue Gunst +4
We present evidence that band gap narrowing at the heterointerface may be a major cause of the large open circuit voltage deficit of CuZnSnS/CdS solar cells. Band gap narro…
Electron-phonon scattering from Green's function transport combined with Molecular Dynamics: Applications to mobility predictions
Troels Markussen, Mattias Palsgaard, Daniele Stradi +3
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecu…
Flexural phonon scattering induced by electrostatic gating in graphene
Tue Gunst, Kristen Kaasbjerg, Mads Brandbyge
Graphene has an extremely high carrier mobility partly due to its planar mirror symmetry inhibiting scattering by the highly occupied acoustic flexural phonons. Electrostatic gatin…
Inelastic vibrational signals in electron transport across graphene nanoconstrictions
Tue Gunst, Troels Markussen, Kurt Stokbro +1
We present calculations of the inelastic vibrational signals in the electrical current through a graphene nanoconstriction. We find that the inelastic signals are only present when…
First-principles method for electron-phonon coupling and electron mobility: Applications to 2D materials
Tue Gunst, Troels Markussen, Kurt Stokbro +1
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS. The material properties, including the electron…
Manipulating the voltage drop in graphene nanojunctions using a gate potential
Nick R. Papior, Tue Gunst, Daniele Stradi +1
Graphene is an attractive electrode material to contact nanostructures down to the molecular scale since it can be gated electrostatically. Gating can be used to control the doping…
Efficient calculation of inelastic vibration signals in electron transport: Beyond the wide-band approximation
Jing-Tao Lü, Rasmus B. Christensen, Giuseppe Foti +3
We extend the simple and efficient lowest order expansion (LOE) for inelastic electron tunneling spectroscopy (IETS) to include variations in the electronic structure on the scale…
Phonon excitation and instabilities in biased graphene nanoconstrictions
Tue Gunst, Jing-Tao Lü, Per Hedegård +1
We calculate the phonons in a graphene nanoconstriction(GNC) in the presence of a high current density. The Joule-heating, current-induced forces, and coupling to electrode phonons…
Electronic and transport properties of kinked graphene
Jesper Toft Rasmussen, Tue Gunst, Peter Bøggild +2
Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first princi…
Graphene antidot lattice waveguides
Jesper Goor Pedersen, Tue Gunst, Troels Markussen +1
We introduce graphene antidot lattice waveguides: nanostructured graphene where a region of pristine graphene is sandwiched between regions of graphene antidot lattices. The band g…
Thermoelectric properties of disordered graphene antidot devices
Tue Gunst, Jing-Tao Lü, Troels Markussen +2
We calculate the electronic and thermal transport properties of devices based on finite graphene antidot lattices (GALs) connected to perfect graphene leads. We use an atomistic ap…
Current-induced dynamics in carbon atomic contacts
Jing Tao Lü, Tue Gunst, Per Hedegård +1
The effect of electronic current on the atomic motion still poses many open questions, and several mechanisms are at play. Recently there has been focus on the importance of the cu…
Thermoelectric properties of finite graphene antidot lattices
Tue Gunst, Troels Markussen, Antti-Pekka Jauho +1
We present calculations of the electronic and thermal transport properties of graphene antidot lattices with a finite length along the transport direction. The calculations are bas…