Related papers: Gating of single molecule junction conductance by …
We investigate the effects of lateral interactions on the conductance of two molecules connected in parallel to semi-infinite leads. The method we use combines a Green function approach to quantum transport with density functional theory…
Charge-ordering phenomena have been highly topical over the last few years. A phase transition towards a charge ordered state has been observed experimentally in several classes of materials. Among them, many studies have been devoted to…
Using a first principles approach, we study the electron transport properties of a new class of molecular wires containing fluorenone units, whose features open up new possibilities for controlling transport through a single molecule. We…
The conductance and thermoelectric power (TEP) of graphene is simultaneously measured using microfabricated heater and thermometer electrodes. The sign of the TEP changes across the charge neutrality point as the majority carrier density…
We measured thermal conductivity, k, thermoelectric power, S, and dc electric conductivity, sigma, of La_{5/8-x}Pr_{x}Ca_{3/8}MnO_{3}, showing an intricate interplay between metallic ferromagnetism (FM) and charge ordering (CO) instability.…
A conducting bridge of a single hydrogen molecule between Pt electrodes is formed in a break junction experiment. It has a conductance near the quantum unit, G_0 = 2e^2/h, carried by a single channel. Using point contact spectroscopy three…
The thermal conductivities of MoS2 and WS2 have been reported by some experimental and theoretical studies, however, the results are different from each other. Here, thermal transport properties of twelve types of single layer transition…
The measured conductance distribution for single molecule benzenediamine-gold junctions, based on 59,000 individual conductance traces recorded while breaking a gold point contact in solution, has a clear peak at 0.0064 G$_{0}$ with a width…
Cross-plane thermal conductivity in homogeneous transition metal dichalcogenides (TMDs) exhibits a strong dependence on twist angle, originating from atomic reconstruction within moir\'e superlattices. This reconstruction redistributes…
We report a combined experimental (C-AFM and SThM) and theoretical (DFT) study of the thermoelectric properties of molecular junctions made of self-assembled monolayers on Au of thiolated benzothieno-benzothiophene (BTBT) and alkylated BTBT…
A comprehensive review is presented of single molecule junction conductance measurements across families of molecules measured while breaking a gold point contact in a solution of molecules with amine end groups. A theoretical framework…
In disordered transition-metal dichalcogenide (TMD) superconductor, both the strong spin-orbit coupling (SOC) and disorder show remarkable effects on superconductivity. However, the features of SOC and disorder were rarely detected…
Single molecule transistors (SMTs) are currently attracting enormous attention as possible quantum information processing devices. An intrinsic limitation to the prospects of these however is associated to the presence of a small number of…
Charge-carrier transport in a paradigmatic semicrystalline polymer semiconductor (P3HT) is important for both fundamental understanding and applications. In samples with enhanced structural disorder due to ad-hoc point defects, the mobility…
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 present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…
We present a theoretical study of the conductance of atomic junctions comprising single noble gas atoms (He, Ne, Ar, Kr, and Xe) coupled to gold electrodes. The aim is to elucidate how the presence of noble gas atoms affects the electronic…
Using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach, the transport behaviors of a single-molecule junction formed by benzenedithiol connected to gold electrodes…
Superconducting transition temperature $T_C$ of some of the cubic $\beta$-phase Mo$_{1-x}$Re$_x$ alloys with x > 0.10 is an order of magnitude higher than that in the elements Mo and Re. We investigate this rather enigmatic issue of the…
Electrical conductance through various nanocontacts between gold electrodes is studied by using the density functional theory, scalar-relativistic pseudopotentials, generalized gradient approximation for the exchange-correlation energy and…