Jingjie Zhang

PdSe2: Pentagonal Two-Dimensional Layers with High Air Stability for Electronics

Most studied two-dimensional (2D) materials exhibit isotropic behavior due to high lattice symmetry; however, lower-symmetry 2D materials such as phosphorene and other elemental 2D materials exhibit very interesting anisotropic properties. In this work, we report the atomic structure, electronic properties, and vibrational modes of few-layered PdSe2 exfoliated from bulk crystals, a pentagonal 2D layered noble transition metal dichalcogenide with a puckered morphology that is air-stable. Micro-absorption optical spectroscopy and first-principles calculations reveal a wide band gap variation in this material from 0 (bulk) to 1.3 eV (monolayer). The Raman-active vibrational modes of PdSe2 were identified using polarized Raman spectroscopy, and a strong interlayer interaction was revealed from large, thickness-dependent Raman peak shifts, agreeing with first-principles Raman simulations. Field-effect transistors made from the few-layer PdSe2 display tunable ambipolar charge carrier conduction with a high electron field-effect mobility of ∼158 cm2 V-1 s-1, indicating the promise of this anisotropic, air-stable, pentagonal 2D material for 2D electronics.

Design rules for interfacial thermal conductance: Building better bridges

We study the thermal conductance across solid-solid interfaces as the composition of an intermediate matching layer is varied. In absence of phonon-phonon interactions, an added layer can make the interfacial conductance increase or decrease depending on the interplay between (1) an increase in phonon transmission due to better bridging between the contacts, and (2) a decrease in the number of available conduction channels that must conserve their momenta transverse to the interface. When phonon-phonon interactions are included, the added layer is seen to aid conductance when the decrease in resistances at the contact-layer boundaries compensate for the additional layer resistance. For the particular systems explored in this work, the maximum conductance happens when the layer mass is close to the geometric mean of the contact masses. The surprising result, usually associated with coherent antireflection coatings, follows from a monotonic increase in the boundary resistance with the interface mass ratio. This geometric mean condition readily extends to a compositionally graded interfacial layer with an exponentially varying mass that generates the thermal equivalent of a broadband impedance matching network.

Optimizing the interfacial thermal conductance at gold-alkane junctions from ?First Principles?

We theoretically explore the influence of end-group chemistry (bond stiffness and mass) on the interfacial thermal conductance at a gold-alkane interface. We accomplish this using the NonEquilibrium Green’s Function (NEGF) coupled with first principle parameters in Density Functional Theory (DFT) within the harmonic approximation. Our results indicate that the interfacial thermal conductance is not a monotonic function of either chemical parameters, but instead maximizes at an optimal set of mass and bonding strength. This maximum is a result of the interplay between the overlap in local density of states of the device and that in the contacts, as well as the phonon group velocity. We also demonstrate the intrinsic relationship between the Diffusive Mismatch Model (DMM) and the properties from NEGF, and provide an approach to get DMM from first principles NEGF. By comparing the NEGF based DMM conductance and range of conductance while altering the mass and bonding strength, we show that DMM provides an upper bound for elastic transport in this dimensionally mismatched system. We thus have a prescription to enhance the thermal conductance of systems at low temperatures or at low dimensions where inelastic scattering is considerably suppressed. ∗ jz9wp@virginia.edu † ag7rq@virginia.edu 1 ar X iv :1 61 2. 04 80 7v 1 [ co nd -m at .m es -h al l] 1 4 D ec 2 01 6