相关论文: Simultaneously high electron and hole mobilities i…
Two-dimensional (2D) materials like graphene and h-BN usually show high thermal conductivity, which enables rich applications in thermal dissipation and nanodevices. Disorder, on the other hand, is often present in 2D materials. Structural…
Recent measurements of an unusual high thermal conductivity of around 1000 W m-1 K-1 at room temperature in cubic boron arsenide (BAs) confirm predictions from theory and suggest potential applications of this semiconductor compound for…
The electrical conductivity of melts of boron and its carbide (B4C), nitride (BN), and phosphide (BP) has been studied at pressures to 7.7 GPa and temperatures to 3500 K. It has been shown that these melts are good conductors with specific…
Discovering new materials with ultrahigh thermal conductivity has been a critical research frontier and driven by many important technological applications ranging from thermal management to energy science. Here we have rigorously…
The spectra of the second derivative of tunneling current d^{2}I/dV^{2} in the high-temperature superconductors YBa_{2}Cu_{3}O_{7-\delta} and Bi_{2}Sr_{2}CaCu_{2}O_{8+\delta} show clear dip and peak features due to strong coupling to the…
Using machine learning (ML) approach, we unearthed a new III-V semiconducting material having an optimal bandgap for high efficient photovoltaics with the chemical composition of Gallium-Boron-Phosphide(GaBP$_2$, space group: Pna2$_1$). ML…
With an indirect band gap in the visible and a direct band gap at a much higher energy, boron phosphide (BP) holds promise as an unconventional p-type transparent conductor. Previous experimental reports deal almost exclusively with…
Hexagonal BC$_{2}$N is a superhard material recently identified to be comparable to or even harder than cubic boron nitride (c-BN) due the full $sp^3$ bonding character and the higher number of C-C and B-N bonds compared to C-N and…
This study comprehensively examined the structural, electronic, electrochemical, and energy storage properties of boron-vacancy induced porous boron nitride monolayers (BN:VB) as multifunctional materials, anodes for MIBs and H2 storage…
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…
Recent studies of hydrogen-dominant (superhydride) materials, such as LaH10 have led to putative discoveries of near-room temperature superconductivity at high pressures, with a superconducting transition temperature (Tc) of 250 K observed…
We examine an effect of acoustic phonon scattering on an electric conductivity of single-component molecular conductor [Pd(dddt)$_2$] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) with a half-filled band by applying the previous…
Photogenerated carrier transport and recombination in metal halide perovskites are critical to device performance. Despite considerable efforts, sample quality issues and measurement techniques have limited the access to their intrinsic…
Semiconductors simultaneously possessing high carrier mobility, moderate bandgap, and ambient environment stability are so important for the modern industry, and Si-based semiconducting materials can match well with the previous silicon…
Electronic Raman scattering and optical phonon self-energies are studied on single crystals of $LuB_{12}$ with different isotopic composition in the temperature region 10-650K and at pressures up to 10 GPa. The shape and energy position of…
Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent conductors. At most operating temperatures, charge transport is hindered…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
It is well known that at zero temperature and in the absence of electron-phonon coupling, the presence of an electric field leads to localization of carriers residing in a single band of finite bandwidth. We implement the Self-Consistent…
Monolayer semiconductors of group-VA elements (As, Sb, Bi) with graphenelike buckled structure offer a potential to achieve nanoscale electronic, optoelectronic and thermoelectric devices. Motivated by recently-fabricated Sb monolayer, we…
We report on the electronic transport properties of black phosphorus and analyze them using a two-carrier model in a wide range of pressure up to 2.5 GPa. In semiconducting state at 0.29 GPa, the remarkable non-linear behavior in the Hall…