相关论文: Ohmic contact engineering in few-layer black Phosp…
Diamond has attracted attention as a next-generation semiconductor because of its various exceptional properties such as a wide bandgap and high breakdown electric field. Diamond field effect transistors, for example, have been extensively…
The origin of phonon thermal Hall Effect (THE) observed in a variety of insulators is yet to be identified. Here, we report on the observation of a thermal Hall conductivity in a non-magnetic elemental insulator, with an amplitude exceeding…
Contrary to empirical observations, lowest-order $k\cdot\hat{p}$ theory predicts that monolayer black phosphorus ("phosphorene") is completely immune to zigzag-polarized optical excitation at the bandgap energy. Using symmetry arguments, we…
We explore the adsorption of MoS2 on a range of metal substrates by means of first-principles density functional theory calculations. Including van der Waals forces in the density functional is essential to capture the interaction between…
First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their energetics, charge transfer, and magnetic moment are…
The noncontact (van der Waals) friction is an interesting physical effect which has been the subject of controversial scientific discussion. The "direct" friction term due to the thermal fluctuations of the electromagnetic field leads to a…
1 School of Physics and Astronomy, Monash University, Clayton, Victoria 3800, Australia 2 Australian Research Council Centre of Excellence in Future Low-Energy Electronics Technologies (FLEET), Monash University, Clayton, Victoria 3800,…
For carbon nanotube transistors, as for graphene, the electrical contacts are a key factor limiting device performance. We calculate the device characteristics as a function of nanotube diameter and metal workfunction. Although the on-state…
Black phosphorus (P) has emerged as a layered semiconductor with a unique crystal structure featuring corrugated atomic layers and strong in-plane anisotropy in its physical properties. Here, we demonstrate that the crystal orientation and…
Binary metallic phosphide, Nb2P5, belongs to technologically important class of materials. Quite surprisingly, a large number of physical properties of Nb2P5, including elastic properties and their anisotropy, acoustic, electronic (DOS,…
The mechanical behaviors of monolayer black phosphorene (MBP) are explored by molecular dynamics (MD) simulations using reactive force field. It is revealed that the temperature and strain rate have significant influence on mechanical…
How do nickel, cadmium, and lead nanoclusters interact with boron-nitride and Mobius-type boron-nitride nanobelts? To answer this question, we used the semiempirical tight binding framework, as implemented in the xTB software, to determine…
Van der Waals (vdW) and Casimir interactions depend crucially on material properties and geometry, especially at molecular scales, and temperature can produce noticeable relative shifts in interaction characteristics. Despite this, common…
Graphene, as a passivation layer, can be used to protect the black phosphorus from the chemical reaction with surrounding oxygen and water. However, black phosphorus and graphene heterostructures have low efficiency of heat dissipation due…
Graphdiyne is prepared on metal surface, and making devices out of it also inevitably involves contact with metals. Using density functional theory with dispersion correction, we systematically studied for the first time the interfacial…
Extreme near-field heat transfer between metallic surfaces is a subject of debate as the state-of-the-art theory and experiments are in disagreement on the energy carriers driving heat transport. In an effort to elucidate the physics of…
Phonon polaritons (PhPs) -- light coupled to lattice vibrations -- in polar van der Waals (vdW) crystals are promising candidates for controlling the flow of energy at the nanoscale due to their strong field confinement, anisotropic…
Violet phosphorus (VP), the most stable phosphorus allotrope, is a van der Waals semiconductor that can be used to construct $\textit{p}$-type nanodevices. Recently, high-quality VP crystals have been synthesized while a deep insight into…
The band structure of single-layer black phosphorus and the effect of strain are predicted using density functional theory and tight-binding models. Having determined the localized orbital composition of the individual bands from…
We present a systematic study of interaction induced dipole electric properties of all molecular dimers in the S66 set, relying on CCSD(T)-F12b/aug-cc-pVDZ-F12 as reference level of theory. For field strengths up to $\approx$5 GV m$^{-1}$…