Related papers: Noncovalent Functionalization of Black Phosphorus
A novel type of a graphene/porphyrin hybrid with a direct covalent linker between graphene and a nickel(II) tetraphenylporphyrin unit has successfully been synthesized by the reductive exfoliation/functionalization of potassium intercalated…
Based on first-principles calculations, we propose a potential access to the yet unrealized freestanding blue phosphorus (blueP) through transformation of black phosphorus (blackP) induced by surface bromine (Br) adsorption. Formation of…
We study the environmental instability of mechanically exfoliated few-layer black phosphorus (BP). From continuous measurements of flake topography over several days, we observe an increase of over 200% in volume due to the condensation of…
Phonon-polaritons are electromagnetic waves resulting from the coherent coupling of photons with optical phonons in polar dielectrics. Due to their exceptional ability to confine electric fields to deep subwavelength scales with low loss,…
The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first principles calcula- tions within the framework of density…
Artificial semiconductor heterostructures played a pivotal role in modern electronic and photonic technologies, providing a highly effective mean for the manipulation and control of carriers, from the visible to the far-infrared. Despite…
We present a method for computing non-equilibrium, current-dependent Born-Oppenheimer potential energy surfaces for molecular wires. Calculations are performed for polyacetylene wire described by tight-binding model with electron-phonon…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
This paper is concerned with the interfacial thermal resistance for polymer composites reinforced by various covalently functionalised graphene. By using molecular dynamics simulations, the obtained results show that the covalent…
The presence of finite bandgap and high mobility in semiconductor few-layer black phosphorus offers an attractive prospect for using this material in future two-dimensional electronic devices. Here we demonstrate for the first time fully…
Atomically thin black phosphorus (BP) field-effect transistors show strong-weak localization transition which is tunable through gate voltages. Hopping transports through charge impurity induced localized states are measured at low-carrier…
Conformational energies of n-butane, n-pentane, and n-hexane have been calculated at the CCSD(T) level and at or near the basis set limit. Post-CCSD(T) contribution were considered and found to be unimportant. The data thus obtained were…
Two-dimensional (2D) materials, such as graphene and transition metal dichalcogenides have attracted great attention because of the rich physics and potential applications in next-generation nano-sized electronic devices. Recently,…
The liquid-phase exfoliation (LPE) of black phosphorus (BP) is a strategic route for the large-scale production of phosphorene and few-layer BP (FL-BP) flakes. The exploitation of this exfoliated material in cutting-edge technologies, e.g.,…
We investigate the thermally-induced cyclization of 1,2 - bis(2 - phenylethynyl)benzene on Au(111) using scanning tunneling microscopy and computer simulations. Cyclization of sterically hindered enediynes is known to proceed via two…
We introduce an electron-photon exchange-correlation functional for quantum electrodynamical density-functional theory (QEDFT). The approach, photon MBD (pMBD), is inspired by the many-body dispersion (MBD) method for weak intermolecular…
The coupling of atomic vibrations to electronic excitations - traditionally understood to be a source of energy loss in semiconductors - has recently been explored in photosynthetic light harvesting as a means to circumvent dissipation by…
Quantum defects have shown to play an essential role for the non-radiative recombination in metal halide perovskites (MHPs). Nonetheless, the processes of charge transfer-assisted by defects are still ambiguous. Herein, we theoretically…
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…
We study the effects of strain on the properties and dynamics of Wannier excitons in monolayer (phosphorene) and few-layer black phosphorus (BP), a promising two-dimensional material for optoelectronic applications due to its high mobility,…