Related papers: High-efficient thermoelectric materials: The case …
The thermoelectric figure of merit of the Heusler alloy TiFe$_{1.5}$Sb was investigated by first-principles calculations of lattice thermal conductivity. The electronic thermal conductivity, electrical conductivity, and Seebeck coefficient…
Experimental results have shown that the quaternary compound Cu2ZnSnSe4 is an excellent thermoelectric material. This inspires us to seek the other quaternary compounds with similar chemical formula to Cu2ZnSnSe4 as thermoelectric…
In this theoretical study, we investigate the origins of the very low thermal conductivity of tin selenide (SnSe) using ab-initio calculations. We obtained high-temperature lattice thermal conductivity values that are close to those of…
Tin chalcogenides (SnS, SnSe, and SnTe) are found to have improved thermoelectric properties upon the reduction of their dimensionality. Here we found the tilted AA + s stacked two-dimensional (2D) SnTe bilayer as the most stable phase…
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…
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…
Efficient thermoelectric materials should present large Seebeck coefficient, high electrical conductivity and low thermal conductivity. An enhanced Seebeck coefficient can be obtained from materials where the Fermi level can be aligned with…
Excellent thermoelectric performance in the out-of-layer n-doped SnSe has been observed experimentally (Chang et al., Science 360, 778-783 (2018)). However, a first-principles investigation of the dominant scattering mechanisms governing…
The best thermoelectric materials are believed to be heavily doped semiconductors. The presence of a bandgap is assumed to be essential to achieve large thermoelectric power factor and figure of merit. In this work, we study HgTe as an…
The thermoelectric properties of n type nanoscale three dimensional (3D) Si phononic crystals (PnCs) with spherical pores are studied. Density functional theory and Boltzmann transport equation under the relaxation time approximation are…
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…
Metals have high electronic conductivities, but very low Seebeck coefficients, which traditionally make them unsuitable for thermoelectric materials. Recent studies, however, showed that metals can deliver ultra-high thermoelectric power…
Thermoelectric materials can generate electricity directly utilizing heat and thus, they are considered to be eco-friendly energy resources. The thermoelectric efficiency at low temperatures is impractically small, except only a few bulk…
Efficient and precise calculations of thermal transport properties and figure of merit, alongside a deep comprehension of thermal transport mechanisms, are essential for the practical utilization of advanced thermoelectric materials. In…
Both superconductivity and thermoelectricity offer promising prospects for daily energy efficiency applications. The advancements of thermoelectric materials have led to the huge improvement of the thermoelectric figure of merit in the past…
New classes two-dimensional (2D) materials beyond graphene, including layered and non-layered, and their heterostructures, are currently attracting increasing interest due to their promising applications in nanoelectronics, optoelectronics…
The present study demonstrates the effectiveness of incorporating oxygen atoms into the Sb2Te3 thin film, leading to an improved power factor and reduction in thermal conductivity. Based on the experimental evidence, it can be inferred that…
We performed ab-initio driven density functional theory-based high throughput computations to search for materials with low thermal conductivity and high thermal transport anisotropy. We shortlisted a pool of 429 stable ternary…
The success of black phosphorus in fast electronic and photonic devices is hindered by its rapid degradation in presence of oxygen. Orthorhombic tin selenide is a representative of group IV-VI binary compounds that are robust,…
Superconducting iron chalcogenide FeSe has the simplest crystal structure among all the Fe-based superconductors. Unlike other iron pnictides, FeSe exhibits no long range magnetic order accompanying the tetragonal-to-orthorhombic structural…