相关论文: Inherent properties of binary tetrahedral semicond…
Interstitial defects are inevitably present in doped semiconductors that enable modern-day electronic, optoelectronic or thermoelectric technologies. Understanding of stability of interstitials and their bonding mechanisms in the silicon…
Recently, $\mathrm{BaSn_2}$ is predicted to be a strong topological insulator by the first-principle calculations. It is well known that topological insulator has a close connection to thermoelectric material, such as $\mathrm{Bi_2Te_3}$…
In the design of materials with low lattice thermal conductivity, compounds with high density, low speed of sound, and complexity at either the atomic, nano- or microstructural level are preferred. The layered compound Mg$_3$Sb$_2$ defies…
Coherent twin boundaries form periodic lamellar twinning in a wide variety of semiconductor nanowires, and are often viewed as near-perfect interfaces with reduced phonon and electron scattering behaviors. Such unique characteristics are of…
Ternary pnictides semiconductors with II-IV-V2 stoichiometry hold potential as cost effective thermoelectric materials with suitable electronic transport properties, but their lattice thermal conductivities ($\kappa$) are typically too…
Thermal conductivity is a fundamental material property but challenging to predict, with less than 5% out of about $10^5$ synthesized inorganic materials being documented. In this work, we extract the structural chemistry that governs…
The lattice thermal conductivity plays a key role in the performance of thermoelectric materials, where the lower values lead to a higher figure of merit values. Two-dimensional group III-VI monolayers such as InTe are promising materials…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
A Bi2Se3 topological insulator field effect transistor is investigated by using ionic liquid as an electric double layer gating material, leading to a conductance modulation of 365% at room temperature. We discuss the role of charged…
Topological semimetal may have substantial applications in electronics, spintronics and quantum computation. Recently, ZrTe is predicted as a new type of topological semimetal due to coexistence of Weyl fermion and massless triply…
We theoretically investigate the thermoelectric properties of semiconducting (gapped) materials by varying the degrees of polynomials in their energy dispersion relations, in which either the valence or conduction energy dispersion depends…
Layered systems shows anisotropic transport properties. The interlayer conductivity show a general temperature dependence for a wide class of materials. This can be understood if conduction occurs in two different channels activated at…
We investigate the low-temperature electrical and thermal transport properties in atomically precise metallic heterostructures involving strongly-correlated electron systems. The model of the Mott-insulator/ band-insulator superlattice was…
Achieving high thermoelectric performance requires efficient manipulation of thermal conductivity and a fundamental understanding of the microscopic mechanisms of phonon transport in crystalline solids. One of the major challenges in…
The thermoelectric properties of a semiconduct quantum dot chain (SQDC) connected to metallic electrodes are theoretically investigated in the Coulomb blockade regime. An extended Hubbard model is employed to simulate the SQDC system…
Topological insulators can be characterized alternatively in terms of bulk or edge properties. We prove the equivalence between the two descriptions for two-dimensional solids in the single-particle picture. We give a new formulation of the…
The structural and thermal properties of bulk Td-WTe2 have been studied by using first-principles calculations. We find that the lattice thermal conductivity of WTe2 is anisotropic, with the highest value along a-axis and lowest one along…
The thermal conductivity of classical multi-component fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies and it is ill-conditioned numerically, when evaluated from the Green-Kubo theory of…
II-VI and III-V tetrahedral semiconductors have significant potential for novel optoelectronic applications. In the present work, some of the optical and electronic properties of these groups of semiconductors have been studied using a…
The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total…