Related papers: First-principles study of the layered thermoelectr…
The structural, elastic, electronic, thermal and optical properties of superconducting MAX phases Ti2InX (X = C, N) are investigated by density functional theory (DFT). The results obtained from the least studied nitride phase are discussed…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
Topological Insulators are the best thermoelectric materials involving a sophisticated physics beyond their solid state and electronic structure. We show that exists a topological contribution to the thermoelectric effect that arise between…
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 metastable layered compound MnBi2Te4 is the first experimentally realized intrinsic antiferromagnetic topological insulator, predicted to host the quantum anomalous Hall effect at high temperatures upon exfoliation to atomically thin…
In order to improve the thermoelectric performance of TiCoSb we have substituted 50% of Ti equally with Zr and Hf at Ti site and Sb with Sn and Se equally at Sb site. The electronic structure of Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 is investigated…
Thermoelectric (TE) materials are useful for applications such as waste heat harvesting or efficient and targeted cooling. While various strategies towards superior thermoelectrics through a reduction of the lattice thermal conductivity…
We investigated the electrical conductivity, thermal conductivity and thermopower as a function of Nb content (x) in Ba0.7Eu0.3Ti1-xNbxO3 (x = 0.001- 0.10) in the temperature range T = 400-2 K. The substitution of Nb destabilizes the…
By combining first-principles simulations including an on-site Coulomb repulsion term and Boltzmann theory, we demonstrate how the interplay of quantum confinement and epitaxial strain allows to selectively design $n$- and $p$-type…
Lanthanide (Ln) based LnSbTe materials have garnered significant attention due to rich interplay of long range magnetic ordering and topological properties, driven by unique crystalline symmetry, 4f electron interactions, and pronounced…
We report a transport, thermodynamic, and spectroscopic study of the recently identified topological semiconductor ZrTe$_5$ with a focus on elucidating the connections between its band structure and unusual thermoelectric properties. Using…
Terbium doped silicon oxynitride host matrix is suitable for various applications such as light emitters compatible with CMOS technology or frequency converter systems for photovoltaic cells. In this study, amorphous Tb3+ ion doped…
We perform a systematic \textit{ab initio} density functional study of the superconductivity, electronic and phononic band structures, electron-phonon coupling and elastic constants of all four possible structures of niobium nitride…
Low thermal conductance of metal contacts is one of the main challenges in thermal management of nanoscale devices of graphene and other 2D materials. Previous attempts to search for metal contacts with high thermal conductance yielded…
Half-Heusler alloys (MgAgSb structure) are promising thermoelectric materials. RNiSn half-Heusler phases (R=Hf, Zr, Ti) are the most studied in view of their thermal stability. The highest dimensionless figure of merit (ZT) obtained is ~1…
Double half-heusler alloys are the new class of compounds which can be seen as transmuted version of two single half-heusler with higher flexibility of tuning their properties. Here, we report a detailed study of thermoelectric (TE)…
We present a machine-learning interatomic potential (MLIP) framework, which substantially accelerates the prediction of lattice thermal conductivity for both particle-like and wave-like thermal transport, including three-phonon and…
The inherent trade-off between ultra-low thermal conductivity and high mechanical rigidity in natural materials limits their utility in advanced applications. Inspired by the unique architecture of layered honeycomb structures, this study…
Heavily doped semiconductors are by far the most studied class of materials for thermoelectric applications in the past several decades. They have Seebeck coefficient values which are 2-3 orders of magnitude higher than metals, making them…
Thermoelectric material provides a high hope for converting harmful and useless heat into useful energy, electricity. It can also be used as solid state Peltier coolers in integrated circuits, an outstanding challenge for electronic…