Related papers: $zT$-factor enhancement in SnSe: predictions from …
The origin of anomalous resistivity peak and accompanied sign reversal of Hall resistivity of ZrTe$_5$ has been under debate for a long time. Although various theoretical models have been proposed to account for these intriguing transport…
We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the…
The resistivity scaling of metals is a crucial limiting factor for further downscaling of interconnects in nanoelectronic devices that affects signal delay, heat production, and energy consumption. Here, we generalize a commonly considered…
A numerical study of thermoelectric nanocomposites is presented. Thermoelectric properties as a function of average grain size or nanoparticle density are examined by simulating the measurements as they would be done experimentally. In…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
In this work, we demonstrate the correspondence between first principle calculations and experimental measurements of size effects on thermal transport in SiGe alloys. Transient thermal grating (TTG) is used to measure the effective thermal…
We present measurements of resistivity and thermopower of Fe1+xTe1-ySey single crystalline samples with y=0, 0.1, 0.2, 0.3 and 0.45 in zero field and in a magnetic field B=8T. We propose a qualitative analysis of the temperature behavior of…
We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu$_{12}$Sb$_4$S$_{13}$, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered…
Theoretical descriptions of the Seebeck coefficient in terms of the differential electrical conductivity given by Cutler and Mott is the foundation of later works in terms of transmission function from the thermoelectric transport theory.…
Density functional theory based study of the pressure dependent physical properties of binary SnS compound has been carried out. The computed elastic constants reveal that SnS is mechanically stable and brittle under ambient conditions.…
The addition of porosity to thermoelectric materials can significantly increase the figure of merit, ZT, by reducing the thermal conductivity. Unfortunately, porosity is also detrimental to the thermoelectric power factor in the numerator…
We study role of site substitutions at In and Te site in In2Te5 on the thermoelectric behavior. Single crystals with compositions In2(Te1-xSex)5 (x = 0, 0.05, 0.10) and Fe0.05In1.95(Te0.90Se0.10)5 were prepared using modified…
In this work, we have investigated the electronic structure and thermoelectric properties of quaternary heusler alloy, FeRuTiSi, using first principle DFT tools implemented in WIEN2k and BoltzTraP code. Electronic structure calculations…
The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the…
Half-Heusler phases are among the most extensively studied thermoelectic materials. Bipolar thermal conductivity analysis performed for their sub-group based on rare-earth (R) metals, RNiSb, indicated on high mobility ratio in favor of…
We report a systematic study of superconductivity on Fe1-xZnxSe single crystals synthesized over a broad Zn doping range (x = 0-0.023). High-quality single crystals across all compositions range exhibit superconducting transitions, while…
Nano-structuring is an extremely promising path to high performance thermoelectrics. Favorable improvements in thermal conductivity are attainable in many material systems, and theoretical work points to large improvements in electronic…
We report a systematic study of the normal-state and superconducting properties of single crystal Pb$_{1-x}$Sn$_{x}$TaSe$_{2}$ $(0\leq x \leq 0.23)$. Sn doping enhances the superconducting temperature $T_{c}$ up to 5.1 K while also…
First-principles investigation within the density functional theory is utilized to explore the physical properties of a superconducting topological semimetal Sn4Au under pressure within the range of 0-5 GPa. According to the computed…
The thermoelectric properties of two typical SiGe nanotubes are investigated using a combination of density functional theory, Boltzmann transport theory, and molecular dynamics simulations. Unlike carbon nanotubes, these SiGe nanotubes…