相关论文: How chemical functionalization affects the lattice…
Thermoelectric material provides a high hope for converting harmful and useless heat into useful energy, electricity. It can also be used as solid state Peltier coolers in integrated circuits, an outstanding challenge for electronic…
Mixed anion halide-chalcogenide materials have attracted considerable attention due to their exceptional optoelectronic properties, making them promising candidates for various applications. Among these, CuBiSeCl_2 has recently been…
Three-dimensional layered Mg$_3$Bi$_2$ has emerged as thermoelectric material due to its high cooling performance at ambient temperature, which benefits from its low lattice thermal conductivity and semimetal character. However, the…
Boosting the sensitivity of solid-state gas sensors by incorporating nanostructured materials as the active sensing element can be complicated by interfacial effects. Interfaces at nanoparticles, grains, or contacts may result in non-linear…
The Seebeck coefficient and electrical conductivity are two critical quantities to optimize simultaneously in designing thermoelectric materials, and they are determined by the dynamics of carrier scattering. We uncover a new regime where…
Crystalline solids are generally known as excellent heat conductors, amorphous materials or glasses as thermal insulators. It has thus come as a surprise that certain crystal structures defy this paradigm. A prominent example are type-I…
A first-principles density-functional-theory method has been used to reinvestigate the mechanical and dynamical stability of the metallic phase of AlH3 between 65-110 GPa. The electronic properties and phonon dynamics as a function of…
Optomechanical crystals (OMCs) enable coherent interactions between optical photons and microwave acoustic phonons, and represent a platform for implementing quantum transduction between microwave and optical signals. Optical…
In this article, we investigate the temperature and chemical potential dependence of the optical conductivity of graphene, within a field theoretical representation in the continuum approximation, arising from an underlying tight-binding…
In the quest for novel thermoelectric materials to harvest waste environmental heat, we investigate alkali metal-based Zintl phases X$_2$AgY (X = Na, K, and Y = Sb, Bi) utilizing first-principles methods. We obtain significantly low lattice…
Finite-thickness effects are analyzed theoretically for the plasma frequency and associated dielectric response function of plasmonic films formed by periodically aligned, infinitely thin, identical metallic cylinders. The plasma frequency…
There has been great interest in two-dimensional materials, beyond graphene, for both fundamental sciences and technological applications. Silicene, a silicon counterpart of graphene, has been shown to possess some better electronic…
We calculate the thermal conductivity of free-standing silicene using the phonon Boltzmann transport equation within the relaxation time approximation. In this calculation, we investigate the effects of sample size and different scattering…
Antimony shows promise as a two-dimensional (2D) mono-elemental crystal, referred to as antimonene. When exposed to ambient conditions, antimonene layers react with oxygen, forming new crystal structures, leading significant changes in…
Superconducting properties of thin films can be vastly different from those of bulk materials. Seminal work has shown the critical temperature Tc of elemental superconductors decreases with decreasing film thickness when the normal-state…
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical properties. A first-principles evaluation of these can be very…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
The phonon thermal conductivity of a multilayer is calculated for transport perpendicular to the layers. There is a cross over between particle transport for thick layers to wave transport for thin layers. The calculations shows that the…
We investigate the anharmonic phonon scattering across a weakly interacting interface by developing a quantum mechanics-based theory. We find that the contribution from anharmonic three-phonon scatterings to interfacial thermal conductance…
By way of the nonequilibrium Green's function simulations and first principles calculations, we report that borophene, a single layer of boron atoms that was fabricated recently, possesses an extraordinarily high lattice thermal conductance…