Influence of the interface structure and strain on the rectification performance of lateral MoS2/graphene heterostructure devices

We systematically study the influence of interface configuration and strain on the electronic and transport properties of lateral MoS2/graphene heterostructures by first-principles calculations and quantum transport simulations.

The phonon scattering mechanism and its effect on temperature dependent thermal and thermoelectric properties of the silver nanowire

In this work, the electron-phonon, the phonon-phonon, and phonon structure scattering mechanisms and the effect on the thermal and thermoelectric properties of the silver nanowire (AgNW) are investigated in temperature...

The effect of separation of blocks on the crystallization kinetics and phase composition of poly(butylene adipate) in multi-block thermoplastic polyurethanes

Control of the phase separation process of soft and hard segments by selecting diisocyanates and by varying the thermal program allows defining the final degree of crystallinity and phase composition of TPUs.

Designing high performance polymer nanocomposites by incorporating robustness-controlled polymeric nanoparticles: insights from molecular dynamics

Introducing polymer nanoparticles into polymer matrices is an interesting topic, and the robustness of polymeric nanoparticles is very crucial for the properties of polymer nanocomposites (PNCs). In this study, by...

Mechanistic understanding of the increased photoactivity of TiO2 nanosheets upon tantalum doping

Doping of Ta5+ into TiO2 replaces Ti4+ to decrease the recombination rate and elongate the electron lifetime due to the formation of shallow electron traps from Ti3+ defects. The elongated electron lifetime increases electron population and photocatalytic activity.

A new global analytical ab initio potential energy surface for the dynamics of the C+(2P) + SH(X2Π) reaction

Relaxed triangular plot of the new PES in hyperspherical coordinates.

Ab-initio study on the two-dimensional anisotropic monolayers ScXY (X =S, Se; Y = Cl, Br) for the photocatalytic water splitting applications with high carrier mobilities

Metal oxyhalides have been broadly studied recently due to their hierarchical structures and promising functionalities. Herein, a thorough study of newly modeled monolayers ScXY (X = S, Se; Y =...

Nontrivial topological defects of micro-rods immersed in nematics and their phototuning

Combinations of different geometry and the surface anchoring conditions give rise to the diversity of topological structures in nematic colloid systems. Tuning these parameters in a single system offers possibilities...

DFTB investigations of the electronic and magnetic properties of fluorographene with vacancies and with adsorbed chemical groups

The electronic and magnetic properties of fluorographene (CF) in presence of F-vacancies defects and/or chemical groups (-OH, -CN, and -NH2) were computationally investigated within the framework of the Density Functional...

Comb coherence-transfer and cavity ring-down saturation spectroscopy around 1.65μm: kHz-accurate frequencies of transitions in the 2ν3 band of 12CH4

Comb Coherence Transfer (CCT) uses a feed-forward frequency correction to transfer the optical phase of a frequency comb to the beam of a free-running diode laser. This allows to amplify...