Related papers: Simultaneously high electron and hole mobilities i…
Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only…
BaSnO$_3$ (BSO) is a promising transparent conducting oxide (TCO) with reported room-temperature (RT) Hall mobility exceeding 320 cm$^{2}$V$^{-1}$s$^{-1}$. Among perovskite oxides, it has the highest RT mobility, about 30 times higher than…
The efficiency of phonon-mediated heat transport is limited by the intrinsic atomistic properties of materials, seemingly providing an upper limit to heat transfer in materials and across their interfaces. The typical speeds of conductive…
Charge carriers that execute multi-phonon hopping generally interact strongly enough with phonons to form polarons. A polarons sluggish motion is linked to slowly shifting atomic displacements that severely reduce the intrinsic width of its…
The wide band gap semiconductor \b{eta}-Ga2O3 shows promise for applications in high-power and high-temperature electronics. The phonons of \b{eta}-Ga2O3 play a crucial role in determining its important material characteristics for these…
Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…
We perform a first-principles investigation of electron-phonon interactions in silicon and germanium, uncovering distinct non-polaronic spectral and transport fingerprints in these archetypal covalent semiconductors. Using many-body…
Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity, thermal expansion (TE), heat capacity, bulk modulus and its…
In conventional superconductors, the electron-phonon coupling plays a dominant role in pairing the electrons and generating superconductivity. In high temperature cuprate superconductors, the existence of the electron coupling with phonons…
We report a detailed study of specific heat, electrical resistivity and optical spectroscopy in the superconducting boride LuB12 (Tc = 0.4 K) and compare it to the higher Tc compound ZrB12 (Tc = 6 K). Both compounds have the same structure…
Inspired by recent predictions of superconductivity in B-C framework clathrates, we employ density functional theory to explore potential superconductors among hexagonal hydride-substituted compounds with compositions XB$_8$C, XB$_7$C$_2$,…
Materials containing high densities of exceptionally displaceable ions (e.g. perovskites) have extremely large ratios of their static to high-frequency dielectric constants, > 2. Large polarons form in such materials as their electronic…
Gallium oxide (Ga$_2$O$_3$) has attracted significant interest for its unique potential especially in power electronics. However, its low and anisotropic thermal conductivity poses a major challenge for heat dissipation. Here, we explore an…
We investigate the semiclassical electronic transport properties of the bilayer silicene-like system in the presence of charged impurity. The trigonal warping due to the interlayer hopping, and its effect to the band structure of bilayer…
We show that by combining high-k dielectric substrate and high density of charge carriers, Coulomb impurity can be effectively screened, leading to an unprecedented room-temperature mobility of ~150cm2/Vs in monolayer MoS2. The high sample…
By means of the first-principles density-functional theory calculation and Wannier interpolation, electron-phonon coupling and superconductivity are systematically explored for boron-doped LiBC (i.e. LiB$_{1+x}$C$_{1-x}$), with $x$ between…
Heat management becomes more and more critical, especially in miniaturized modern devices, so the exploration of highly thermally conductive materials with electrical insulation and favorable mechanical properties is of great importance.…
The combined effect of bulk and interface electron-phonon couplings on the transport properties is investigated in a model for organic semiconductors gated with polarizable dielectrics. While the bulk electron-phonon interaction affects the…
The parameter-free computation of charge transport properties of semiconductors is now routine owing to advances in the ab-initio description of the electron-phonon interaction. Many studies focus on the low-field regime in which the…
Superconductivity in two-dimensional compounds is widely concerned, not only due to its application in constructing nano-superconducting devices, but also for the general scientific interests. Very recently, borophene (two-dimensional boron…