Related papers: Lithographic mechanical break junctions for single…
The energy dependent thermoelectric response of a single molecule contains valuable information about its transmission function and its excited states. However, measuring it requires devices that can efficiently heat up one side of the…
We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…
We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the…
We study the interfacial thermal conductance of grain boundaries (GBs) between monolayer graphene and hexagonal boron nitride (h-BN) sheets using a combined atomistic approach. First, realistic samples containing graphene/h-BN GBs with…
We develop a general theory for thermal transport in anharmonic systems under the weak system-bath coupling approximation similar to the quantum master equation formalism. A current operator is derived, which is valid not only in the steady…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
The electronic spectra of cold benzylium (C6H5-CH2+) and 1-phenylethyl (C6H5-CH-CH3+)cations have been recorded via photofragment spectroscopy. Benzylium and 1-phenylethyl cations produced from electrosprayed benzylamine and…
We characterize molecular magnet heterojunctions in which sublimated CoPc films as thin as 5 nm are sandwiched between transparent conducting bottom-layer indium tin oxide and top-layer soft-landing eutectic GaIn (EGaIn) electrodes. The…
We present measurements and simulations of semiconductor-superconductor heterostructure devices that are consistent with the observation of topological superconductivity and Majorana zero modes. The devices are fabricated from high-mobility…
Hexagonal boron nitride (hBN) has emerged as a promising two-dimensional host for stable single-photon emission owing to its wide bandgap, high photostability, and compatibility with nanophotonic integration. We present a simulation-based…
Stable, single-molecule conducting-bridge configurations are typically identified from peak structures in a conductance histogram. In previous work on Pt with H$_2$ at cryogenic temperatures it has been shown that a peak near 1 $G{_0}$…
We report the synthesis and characterization of (La0.9Y0.1)H10 superhydrides exhibiting coexisting cubic Fm-3m and hexagonal P63/mmc clathrate phases observed over the pressure range from 168 GPa down to 136 GPa. Using synchrotron-based…
Conductance of submicron constrictions of PbTe:Bi was studied up to 8T and between 4.2K and 50mK. The structures were fabricated by electron beam lithography and chemical etching of high--electron mobility films grown by MBE on BaF_2. In…
In transport experiments the quantum nature of matter becomes directly evident when changes in conductance occur only in discrete steps, with a size determined solely by Planck's constant h. The observations of quantized steps in the…
Conductance histograms are a valuable tool to study the intrinsic conduction properties of metallic atomic-sized contacts. These histograms show a peak structure, which is characteristic of the type of metal under investigation. Despite the…
We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate…
Based on density-functional theory calculations, we report a detailed study of the single-molecule charge-transport properties for a series of recently synthesized biphenyl-dithiol molecules [D. Vonlanthen et al., Angew. Chem., Int. Ed. 48,…
Being a flexible wide band gap semiconductor, hexagonal boron nitride (h-BN) has great potential for technological applications like efficient deep ultraviolet light sources, building block for two-dimensional heterostructures and room…
We report on the synthesis, STM imaging and theoretical studies of the structure, electronic structure and transport properties of linear chains of styrene and methyl-styrene molecules and their heterojunctions on hydrogen-terminated…
Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important issues in molecular electronics. To address these issues,…