相关论文: Noncovalent Functionalization of Black Phosphorus
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters have been calculated using the local density…
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…
We report a study of the structural phase transitions induced by pressure in bulk black phosphorus by using both synchrotron x-ray diffraction for pressures up to 12.2 GPa and Raman spectroscopy up to 18.2 GPa. Very recently black…
Van der Waals (vdW) heterostructures constructed with two-dimensional (2D) materials have attracted great interests, due to their fascinating properties and potential for novel applications. While earlier efforts have advanced the…
Complex oxide heterointerfaces and van der Waals heterostructures present two versatile but intrinsically different platforms for exploring emergent quantum phenomena and designing new functionalities. The rich opportunity offered by the…
In a framework for long-range density-functional theory we present a unified full-field treatment of the asymptotic van der Waals interaction for atoms, molecules, surfaces, and other objects. The only input needed consists of the electron…
The adsorption of benzene and C60 on graphene and boron nitride (BN) is studied using density functional theory with the non-local correlation functional vdW-DF. By comparing these systems we can systematically investigate their adsorption…
Thermal conductivity of single layer black phosphorus (BP) is investigated by combining density functional calculations and Peierls-Boltzmann transport equation. Differing from isotropic and divergent thermal conductivities in…
We show that the usual sum of $R^{-6}$ contributions from elements separated by distance $R$ can give \emph{qualitatively} wrong results for the electromagnetically non-retarded van der Waals interaction between non-overlapping bodies. This…
Low-dimensional systems based on black phosphorus (BP) have recently attracted much interest. Since the crystal structure of BP consists of 2D layers with a strong in-plane anisotropy, its electronic properties at a high magnetic field…
Graphene is a material of great potential in a broad range of applications, for each of which specific tuning of the materials properties is required. This can be achieved, for example, by covalent functionalization. We have exploited two…
A full treatment of decoherence and dephasing effects in BEC interferometry has been developed based on using quantum correlation functions for treating interferometric effects. The BEC is described via a phase space distribution functional…
The environmental stability of the layered semiconductor black phosphorus (bP) remains a challenge. Passivation of the bP surface with phosphorus oxide, POx, grown by a reactive ion etch with oxygen plasma is known to improve…
We propose a first-principles calculation to investigate the pressure-related transport properties of two kinds of pure monolayer black phosphorus (MBP) devices. Numerical results show that semi-conducting MBP can withstand a considerable…
The adsorption of molecules on surfaces affects the surface dipole and thus changes in the work function may be expected. The effect in change of work function is particularly strong if charge between substrate and adsorbate is involved.…
Hybrid heterostructures combining transition metal dichalcogenides (TMDs) with light-harvesting dyes are promising materials for next-generation optoelectronics. Yet, controlling and understanding interfacial charge transfer mechanisms in…
Phosphorene, the 2D material derived from black phosphorus, has recently attracted a lot of interest for its properties, suitable for applications in material science. In particular, the physical features and the prominent chemical…
As a new two-dimensional layered material, black phosphorus (BP) is a promising material for nanoelectronics and nano-optoelectronics. We use Raman spectroscopy and first-principles theory to report our findings related to low-frequency…
We investigate effects of a nonadiabatic electron-phonon(boson) interaction on the quasiparticle self-energy in the lowest order in the coupling constant. Existing approaches either overestimate, or underestimate these effects because of…
Epitaxial graphene on SiC(0001) suffers from strong intrinsic n-type doping. We demonstrate that the excess negative charge can be fully compensated by non-covalently functionalizing graphene with the strong electron acceptor…