Related papers: Constrained-search density functional study of qua…

Using the nonequilibrium Green function formalism combined with density functional theory, we study finite-bias quantum transport in Ni/Gr_n/Ni vertical heterostructures where $n$ graphene layers are sandwiched between two semi-infinite…

In this work we present a theoretical study of transport properties of a double crossbar junction composed by segments of graphene ribbons with different widths forming a graphene quantum dot structure. The systems are described by a…

Extended Huckel theory (EHT) along with NEGF (Non-equilibrium Green's function formalism) has been used for modeling coherent transport through molecules. Incorporating dephasing has been proposed to theoretically reproduce experimental…

Motivated by the ever-improving performance of deep learning techniques, we design a mixed input convolutional neural network approach to predict transport properties in deformed nanoscale materials using a height map of deformations (from…

The presence of finite bandgap and high mobility in semiconductor few-layer black phosphorus offers an attractive prospect for using this material in future two-dimensional electronic devices. Here we demonstrate for the first time fully…

Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…

Van der Waals heterostructures provide a versatile tool to not only protect or control, but also enhance the properties of a 2D material. We use ab initio calculations and semi-analytical models to find strategies which boost the mobility…

Hexagonal boron nitride (hBN) is a wide band gap, van der Waals material that is highly promising for solid-state quantum technologies as a host of optically addressable, paramagnetic spin defects. Intrinsic and extrinsic point defects…

We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states.…

Hexagonal boron nitride (hBN) is a large band gap layered crystal, frequently incorporated in van der Waals (vdW) heterostructures as an insulating or tunnel barrier. Localised states with energies within its band gap can emit visible…

The quantum transport formalism based on tight-binding models is known to be powerful in dealing with a wide range of open physical systems subject to external driving forces but is, at the same time, limited by the memory requirement's…

We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…

We present an electronic transport experiment in graphene where both classical and quantum mechanical charge detector back-action on a quantum dot are investigated. The device consists of two stacked graphene quantum dots separated by a…

Despite a rich choice of two-dimensional materials, which exists these days, heterostructures, both vertical (van der Waals) and in-plane, offer an unprecedented control over the properties and functionalities of the resulted structures.…

High carrier mobilities play a fundamental role for high-frequency electronics, integrated optoelectronics as well as for sensor and spintronic applications, where device performance is directly linked to the magnitude of the carrier…

Graphene enables precise carrier-density control via gating, making it an ideal platform for studying electronic interactions. However, sample inhomogeneities often limit access to the low-density regimes where these interactions dominate.…

Rational design of artificial lattices yields effects unavailable in simple solids, and vertical superlattices of multilayer semiconductors are already used in optical sensors and emitters. Manufacturing lateral superlattices remains a much…

Quantum enhanced sensing exploits the coherent dynamics of two-level systems (TLSs) to achieve exceptional sensitivities and measurement precision that surpass classical detection limits. While platforms such as nitrogen vacancy centers in…

We compute and track the impact of truly nonlocal-correlation effects on the quasi-particle (QP) band-structure of hexagonal boron-nitride (h-BN) systems. To that end, we start with the consistent-exchange vdW-DF-cx version [PRB 89, 035412…

We describe here a theory of a quantum dot in an electrically tunable MoSe$_2$/WSe$_2$ heterostructure. Van der Waals heterostructures allow for tuning their electronic properties beyond their monolayer counterparts. We start by determining…