Search for: All records

Break junction experiments allow investigating electronic and spintronic properties at the atomic and molecular scale. These experiments generate by their very nature broad and asymmetric distributions of the observables of interest, and thus, a full statistical interpretation is warranted. We show here that understanding the complete lifetime distribution is essential for obtaining reliable estimates. We demonstrate this for Au atomic point contacts by adopting Bayesian reasoning to make maximal use of all measured data to reliably estimate the distance to the transition state, x‡, the associated free energy barrier, ΔG‡, and the curvature, v, of the free energy surface. Obtaining robust estimates requires less experimental effort than with previous methods and fewer assumptions and thus leads to a significant reassessment of the kinetic parameters in this paradigmatic atomic-scale structure. Our proposed Bayesian reasoning offers a powerful and general approach when interpreting inherently stochastic data that yield broad, asymmetric distributions for which analytical models of the distribution may be developed. 

Phenalenyl-based radicals are stable radicals whose electronic properties can be tuned readily by heteroatom substitution. We employ density functional theory-based non-equilibrium Green's function (NEGF-DFT) calculations to show that this class of molecules exhibits tunable spin- and charge-transport properties in single molecule junctions. Our simulations identify the design principles and interplay between unusually high conductivity and strong spin-filtering. 

Abstract Interlayer excitons (IXs) in MoSe₂–WSe₂heterobilayers have generated interest as highly tunable light emitters in transition metal dichalcogenide (TMD) heterostructures. Previous reports of spectrally narrow (<1 meV) photoluminescence (PL) emission lines at low temperature have been attributed to IXs localized by the moiré potential between the TMD layers. We show that spectrally narrow IX PL lines are present even when the moiré potential is suppressed by inserting a bilayer hexagonal boron nitride (hBN) spacer between the TMD layers. We compare the doping, electric field, magnetic field, and temperature dependence of IXs in a directly contacted MoSe₂–WSe₂region to those in a region separated by bilayer hBN. The doping, electric field, and temperature dependence of the narrow IX lines are similar for both regions, but their excitonic g-factors have opposite signs, indicating that the origin of narrow IX PL is not the moiré potential.