相关论文: Potential 2D thermoelectric materials ATeI (A=Sb a…
When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited conductivities, and study 2D semiconductors doped by field…
Recent developments in the 2D materials laid emphasis on finding the materials with robust properties for variety of applications including the energy harvesting. The recent discovery of Janus monolayers with broken symmetry has opened up…
Thermoelectric properties of monolayer indium selenide (InSe) are investigated by using Boltzman transport theory and first-principles calculations as a function of Fermi energy and crystal orientation. We find that the maximum power factor…
On the basis of detailed ab initio studies the influence of strain on the anisotropy of the transport distribution of the thermoelectrics Bi$_2$Te$_3$ and Sb$_2$Te$_3$ was investigated. Both tellurides were studied in their own, as well as…
The electronic structures and thermoelectric properties of semiconducting transition-metal dichalcogenide monolayers $\mathrm{MX_2}$ (M=Zr, Hf, Mo, W and Pt; X=S, Se and Te) are investigated by combining first-principles and Boltzmann…
Doping properties of Bi, Cr and Ag dopants in thermoelectric and topological materials PbTe and SnTe are analyzed based on density functional theory calculations in the local density approximations and the large supercell method. In…
Since the emergence of monolayer graphene as a promising two-dimensional material, many other monolayer and few-layer materials have been investigated extensively. An experimental study of few-layer Si2Te3 was recently reported, showing…
Combined with first-principles calculations and semiclassical Boltzmann transport theory, Janus {\alpha}-STe2 and {\alpha}-SeTe2 monolayers are investigated systematically. Janus {\alpha}-STe2 and {\alpha}-SeTe2 monolayers are indirect…
Two-dimensional (2D) nanoparticle films are a new class of materials with interesting physical properties and applications ranging from nanoelectronics to sensing and photonics. The importance of conducting nanoparticle films makes the…
Bi2Te3 based thermoelectric devices typically use a nickel layer as a diffusion barrier to block the diffusion of solder or copper atoms from the electrode into the thermoelectric material. Previous studies have shown degradation in the…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
We report a detailed study of the transport coefficients of $\beta$-Bi$_4$I$_4$ quasi-one dimensional topological insulator. Electrical resistivity, thermoelectric power, thermal conductivity and Hall coefficient measurements are consistent…
Efficient ab initio computational methods for the calculation of thermoelectric transport properties of materials are of great avail for energy harvesting technologies. The BoltzTraP code has been largely used to efficiently calculate…
The electrical conductivity changes of the Si(111)-(6x6)Au surface at early stage of Pb deposition was studied experimentally and theoretically as a function of coverage. Pb deposition onto a Si(111)-(6x6)Au surface induce strong change of…
A new two-dimensional material { Mg2B4C2, belonging to the family of the conventional superconductor MgB2, is theoretically predicted to exhibit superconductivity with critical temperature Tc estimated in the 47-48 K range (predicted using…
The realization of multiferroicity in 2D nanomaterials is crucially important for designing advanced nanoelectronic devices such as non-volatile multistate data storage. In this work, the coexistence of ferromagnetism and ferroelectricity…
Two-dimensional (2D) ZrS2 monolayer (ML) has emerged as a promising candidate for thermoelectric (TE) device applications due to its high TE figure of merit, which is mainly contributed by its inherently low lattice thermal conductivity.…
Transition metal dichalcogenide (TMD) alloys have attracted great interests in recent years due to their tunable electronic properties, especially the semiconductor-metal phase transition, along with their potential applications in…
We calculate the lattice thermal conductivities of the pyrite-type ZnSe2 at pressures of 0 and 10 GPa using the linearized phonon Boltzmann transport equation. We obtain a very low value [0.69 W/(mK) at room temperature at 0 GPa],…
Discovery and design of two-dimensional (2D) materials with suitable band gaps and high carrier mobility is of vital importance for photonics, optoelectronics, and high-speed electronics. In this work, based on first principles calculations…