Related papers: Constrained-search density functional study of qua…
Graphene samples can have a very high carrier mobility if influences from the substrate and the environment are minimized. Embedding a graphene sheet into a heterostructure with hexagonal boron nitride (hBN) on both sides was shown to be a…
In this work we demonstrate that a free-standing van der Waals heterostructure, usually regarded as a flat object, can exhibit an intrinsic buckled atomic structure resulting from the interaction between two layers with a small lattice…
Electrochemical intercalation is a powerful method for tuning the electronic properties of layered solids. In this work, we report an electro-chemical strategy to controllably intercalate lithium ions into a series of van der Waals (vdW)…
We study the effect of a structural nanoconstriction on the coherent transport properties of otherwise ideal zig-zag-edged infinitely long graphene ribbons. The electronic structure is calculated with the standard one-orbital tight-binding…
Heavy fermion systems, traditionally realized in rare-earth compounds with limited tunability, have hindered systematic exploration of correlated quantum phenomena. Here, we introduce a general strategy for engineering heavy fermions in…
Combining both vertical and in-plane two-dimensional (2D) heterostructures opens up the possibility to create an unprecedented architecture using 2D atomic layer building blocks. The thermal transport properties of such mixed…
We study the performance of two different electrode models in quantum transport calculations based on density functional theory: Parametrized Bethe lattices and quasi-one dimensional wires or nanowires. A detailed account of implementation…
We present electrical transport measurements of a van-der-Waals heterostructure consisting of a graphene nanoribbon separated by a thin boron nitride layer from a micron-sized graphene sheet. The interplay between the two layers is…
Boron vacancies in hexagonal boron nitride (hBN) are among the most extensively studied optically active spin defects in van der Waals crystals, due to their promising potential to develop two-dimensional (2D) quantum sensors. In this…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
Controlling and manipulating individual quantum systems in solids underpins the growing interest in development of scalable quantum technologies. Recently, hexagonal boron nitride has garnered significant attention in quantum photonic…
Quantum transport properties of disordered graphene with structural defects (Stone-Wales and divacancies) are investigated using a realistic {\pi}-{\pi}* tight-binding model elaborated from ab initio calculations. Mean free paths and…
We present a route to non-destructive functionalization of graphene via assembly of vertical all-carbon van der Waals heterostructures. To this end, we employ singlelayer graphene (SLG) sheets grown by low-pressure methane CVD on Cu foils…
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…
In recent years, machine learning models, chiefly deep neural networks, have revealed suited to learn accurate energy-density functionals from data. However, problematic instabilities have been shown to occur in the search of ground-state…
While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first-principles implementations of the non-equilibrium Green's function (NEGF) formalism, seeking an alternative picture…
Two-dimensional electron systems (2DESs) confined to the surface of narrowband semiconductors have attracted great interest since they can easily integrate with superconductivity (or ferromagnetism) enabling new possibilities in hybrid…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…