Related papers: $zT$-factor enhancement in SnSe: predictions from …
Growth parameters play a significant role in the crystal quality and physical properties of layered materials. Here we present a case study on a van der Waals magnetic NbFeTe2 material. Two different types of polymorphic NbFeTe2 phases,…
We evaluate theoretically the thermoelectric efficiency of the layered perovskite Sr$_2$Nb$_2$O$_7$ via calculations of the electronic structure and transport coefficients within density-functional theory and Bloch-Boltzmann relaxation-time…
We have investigated the effect of Sb-deficiency on the thermoelectric figure of merit (zT) of Zn4Sb3 prepared by solid state reaction route. At high temperatures, the Seebeck coefficient (S) and electrical conductivity ({\sigma}) increase…
Superconducting poly- and single-crystalline samples of Sm1-xThxFeAsO with partial substitution of Sm3+ by Th4+ were synthesized and grown under high pressure and their structural, magnetic and transport properties are studied. The…
The structural, elastic, electronic and optical (x = 0) properties of doped Sn1-xBixO2 and Sn1-xTaxO2 (0 \leq x \leq 0.75) are studied by using the first-principles pseudopotential plane-wave method within the local density approximation.…
We explore the structural, electronic, mechanical and thermoelectric properties of a new half Heusler compound, HfPtPb which is all metallic heavy element and has been recently been proposed to be stable [Nature Chem 7 (2015) 308]. In the…
The binary compound SnSe exhibits record high thermoelectric performance, largely because of its very low thermal conductivity. The origin of the strong phonon anharmonicity leading to the low thermal conductivity of SnSe is investigated…
Electronic structure of bismuth telluride nanowires with the growth directions [110] and [015] is studied in the framework of anisotropic effective mass method using the parabolic band approximation. The components of the electron and hole…
NaSn2P2 is a recently discovered superconducting system belonging to a particular class of materials with van der Waals structure. There is enormous interest in such compounds because of their intriguing electrical, optical, chemical,…
Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to…
Thermoelectrics as a way to use waste heat, is essential in electronic industries, but its low performance at operational temperatures makes it inappropriate in practical applications. Tailoring graphene can change its properties. In this…
A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…
We present a detailed study of the charge transport, optical reflectivity, and thermal transport properties of n-type PbSe crystals. A strong scattering, mobility-limiting mechanism was revealed to be at play at temperatures above 500 K.…
We study heat transport in semiconductor nanostructures by solving the Boltzmann Transport Equation (BTE) by means of the Discrete Ordinate Method (DOM). Relaxation time and phase and group velocitiy spectral dependencies are taken into…
A half-Heusler material FeNb$_{0.8}$Ti$_{0.2}$Sb has been identified as a promising thermoelectric material due to its excellent thermoelectric performance at high temperatures. The origins of the efficient thermoelectric performance are…
We demonstrate how redox control of intra-molecular quantum interference in phase-coherent molecular wires can be used to enhance the thermopower (Seebeck coefficient) S and thermoelectric figure of merit ZT of single molecules attached to…
The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theory and deformation potential theory. Compared with many…
We report a strategy based on introduction of point defects for improving the thermoelectric properties of FeSb2, a promising candidate for low temperature applications. Introduction of Sb deficiency to the tune of 20% leads to enhancement…
Cross-plane superlattices composed of nanoscale layers of alternating potential wells and barriers have attracted great attention for their potential to provide thermoelectric power factor improvements and higher ZT figure of merit.…
Due to fundamental interest and potential applications in quantum computation, tremendous efforts have been invested to study topological superconductivity. However, bulk topological superconductivity seems to be difficult to realize and…