相关论文: $zT$-factor enhancement in SnSe: predictions from …
InSe is a van der Waals semiconductor in which mechanical flexibility, high electronic mobility, and non-trivial electronic structures converge, making it an attractive platform for both intriguing fundamental studies and promising device…
Based on the concept of band bending at metal/semiconductor interfaces as an energy filter for electrons, we present a theory for the enhancement of the thermoelectric properties of semiconductor materials with metallic nanoinclusions. We…
In this work, we try to understand the experimental thermoelectric (TE) properties of a ZrNiSn sample with DFT and semiclassical transport calculations using SCAN functional. SCAN and mBJ provide the same band gap $E_{g}$ of $\sim$0.54 eV.…
Thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice…
Two-dimensional group IV transition-metal dichalcogenides have encouraging thermoelectric applications since their electronic and lattice properties can be manipulated with strain. In this paper, we report the thermoelectric parameters such…
Enhancing the dimensionless figure of merit zT is central to developing better thermoelectric materials and advancing thermoelectric generation technology. However, the intrinsic interdependence between electrical conductivity, the Seebeck…
Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…
Utilizing the non-coherent quantum transport formalism, we investigate thermoelectric performance across dissipative superlattice configurations in the linear regime of operation. Using the {\it{dissipative}} non-equilibrium Green's…
Electric and magnetic characterization of NbSe2 single crystals is first presented in detail. Then, some preliminary measurements of the fluctuation-diamagnetism (FD) above the transition temperature Tc are presented. The moderate uniaxial…
Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…
The electrical conductivity ratio (ECR) method can be used to analyze carrier scattering mechanism (CSM) without the need of magenetic transport measurements. In this work, the applicability of the ECR method in the analysis of complex…
We investigate the conduction-band structure and electron mobility in rocksalt ScN based on density functional theory. The first-principles band structure allows us to obtain band velocities and effective masses as a function of energy.…
In this first-principles study, we investigated the thermoelectric properties of the full-Heusler compound CsK$_2$Sb at different compressive strains. This material exhibits a valence band structure with significant effective mass…
SnSe is a topical thermoelectric material with a low thermal conductivity which is linked to its unique crystal structure. We use low-temperature heat capacity measurements to demonstrate the presence of two characteristic vibrational…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
SnSe is a promising thermoelectric material with record-breaking figure of merit, \textit{i.e., ZT}. As a semiconductor, optimal electrical dosage is the key challenge to maximize \textit{ZT} in SnSe. However, to date a comprehensive…
The group IV-VI compound SnSe, with an orthorhombic lattice structure, has recently attracted particular interest due to its unexpectedly low thermal conductivity and high power factor, showing great promise for thermoelectric applications.…
A highly anisotropic superconducting gap is found in single crystals of FeSe by studying the London penetration depth, $\Delta \lambda$, measured down to 50 mK in samples before and after 2.5 MeV electron irradiation. The gap minimum…
The temperature renormalization of the bulk band structure of a topological crystalline insulator, SnTe, is calculated using first principles methods. We explicitly include the effect of thermal-expansion-induced modification of electronic…
The family of Van der Waals dichalcogenides (VdWDs) includes a large number of compositions and phases, exhibiting varied properties and functionalities. They have opened up a novel electronics of two-dimensional materials, characterized by…