相关论文: Thermal Conduction in Single-Layer Black Phosphoru…
Recent $\textit{ab initio}$ theoretical calculations of the electrical performance of several two-dimensional materials predict a low-field carrier mobility that spans several orders of magnitude (from 26,000 to 35 cm$^{2}$ V$^{-1}$…
Two-dimensional (2D) boron has been predicted to show superconductivity. However, intrinsic 2D carbon and phosphorus have not been reported to be superconductors, which, inspires us to seek superconductivity in their mixture. Here we…
The infrared reflectance of the transition metal chalcogenide 1T-TaS2 has been measured at temperatures from 30K to 360K over 30-45,000cm^-1 (4meV-5.5eV). The optical conductivity was obtained by Kramers-Kronig analysis. At 360K only modest…
We perform classical molecular dynamics to investigate the effects of mechanical strain on single-layer black phosphorus nanoresonators at different temperatures. We find that the resonant frequency is highly anisotropic in black phosphorus…
Screening in reduced dimensions has strong consequences on the electronic properties in van der Waals semiconductors, impacting the quasiparticle band gap and exciton binding energy. Screening in these materials is typically treated…
Borophene, an atomically thin, corrugated, crystalline two-dimensional boron sheet, has been recently synthesized. We investigate mechanical properties and lattice thermal conductivity of borophene via reactive molecular dynamics…
The vibrational modes in organic/inorganic layered perovskites are of fundamental importance for their optoelectronic properties. The hierarchical architecture of the Ruddlesden-Popper phase of these materials allows for distinct…
Phonon surface scattering has been at the core of heat transport engineering in nanoscale structures and devices. Herein, we demonstrate that this phonon pathway can be the sole mechanism only below a characteristic, size-dependent…
The anisotropic thermal conductivity and the phonon mean free path (mfp) in monoclinic $\beta$-Ga$_2$O$_3$ single crystals and homoepitaxial films of several $\mu$m were determined using the 3$\omega$-method in the temperature range from…
Boundary-engineering in nanostructures has the potential to dramatically impact the development of materials for high-efficiency conversion of thermal energy directly into electricity. In particular, nanostructuring of semiconductors can…
We present first-principles calculations of the thermal conductivity, ${\bm \kappa}$, of monolayer CrSBr, a van der Waals magnetic 2D material. We find a considerable thermal anisotropy, with a ratio $\kappa_{xx}/\kappa_{yy}$ of around 1.8.…
The electronic and thermal transport properties have been systematically investigated in monolayer C$_4$N$_3$H with first-principles calculations. The intrinsic thermal conductivity of monolayer C$_4$N$_3$H was calculated coupling with…
Recent experiments [Schaeffer 2015] have shown that lithium presents an extremely anomalous isotope effect in the 15-25 GPa pressure range. In this article we have calculated the anharmonic phonon dispersion of $\mathrm{^7Li}$ and…
In this study, we systematically investigate the thermal and electronic transport properties of two-dimensional PbSe/PbTe monolayer heterostructure by combining first-principles calculations, Boltzmann transport theory, and machine learning…
We have investigated the anisotropic thermal expansion of graphite using ab-initio calculation of lattice dynamics and anharmonicity of the phonons, which reveal that the negative thermal expansion (NTE) in the a-b plane below 600 K and…
We investigate the intrinsic thermal Hall conductivity contributed by optical phonons in a cubic system. The discrete rotational symmetry of the system splits the degeneracy of transverse modes across most regions of wave-vector space,…
We developed a novel contactless frequency-domain approach to study thermal transport, which is particularly convenient when thermally anisotropic materials are considered. The method is based on a similar line-shaped heater geometry as…
We investigate two dimensional monolayer structures of arsenic phosphorus ( AsP) by means of first principles plane wave method within density functional theory using the generalized gradient approximation. Two structures of arsenic…
We numerically investigate thermal transport at solid-solid interfaces with graded intermediate layers whose masses vary exponentially from one side to the other. Using Non-Equilibrium Green's Function and Non-Equilibrium Molecular Dynamics…
We study the anisotropic electronic properties of 2D SnS, an analogue of phosphorene, grown by physical vapor transport. With transmission electron microscope and polarized Raman spectroscopy, we identify the zigzag and armchair directions…