8 papers
Machine Learning Bandgap Prediction of Nanoporous Graphenes with Water
Sneha Mittal, Alan E. Anaya Morales, Victor Rosendal +1
The structure and dynamical behavior of water confined at or within nanostructures is a topic central to many fields, from biology to emerging electronics such as carbon nanostruct…
Zandpack: A General Tool for Time-dependent Transport Simulation of Nanoelectronics
Aleksander Bach Lorentzen, Alexander Croy, Antti-Pekka Jauho +1
The auxiliary mode approach to time-dependent open quantum system calculations is implemented and refined to yield a feasible computational approach to simulate nanostructures far…
Quantum transport in nitrogen-doped nanoporous graphenes
Gaetano Calogero, Isaac Alcón, Alan E. Anaya Morales +6
Bottom-up on-surface synthesized nanoporous graphenes (NPGs), realized as 2D arrays of laterally covalently bonded -conjugated graphene nanoribbons (GNRs), are a family of carb…
Field-controlled Electronic Breathing Modes and Transport in Nanoporous Graphene
Alan Anaya, Mads Brandbyge
Nanoporous graphene (NPG) has been fabricated by on-surface-self assembly in the form of arrays of apporx. 1 nm-wide graphene nanoribbons connected via molecular bridges in a two-d…
Quantum Transport with Spin Orbit Coupling: New Developments in TranSIESTA
Nils Wittemeier, Nick Papior, Mads Brandbyge +2
We present the implementation of spinor quantum transport within the non-equilibrium Green's function (NEGF) code TranSIESTA based on Density Functional Theory (DFT). First-princip…
Twisted nanoporous graphene/graphene bilayers: electronic decoupling and chiral currents
Xabier Diaz de Cerio, Aleksander Bach Lorentzen, Mads Brandbyge +1
We investigate bilayers of nanoporous graphene (NPG), laterally bonded carbon nanoribbons, and graphene. The electronic and transport properties are explored as a function of the i…