Related papers: Thermoelectric power factor under strain-induced b…
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…
Intermetallic semiconductors with the cubic Half-Heusler structure (XYZ) have excellent thermoelectric properties. This has been attributed to the high degeneracy of the carrier pockets in the band structure, but large differences are found…
Starting with empirical tight-binding band structures, the branch-point (BP) energies and resulting valence band offsets (VBOs) for the zincblende phase of InN, GaN and AlN are calculated from their k-averaged midgap energy. Furthermore,…
The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been…
High entropy materials offer a promising avenue for thermoelectric materials discovery, design, and optimization. However, the large chemical spaces that need to be explored hamper their development. In this work, a large family of…
The challenge of achieving high thermoelectric (TE) performance is mainly from the entanglement among Seebeck coefficient ($S$), electrical conductivity ($\sigma$), and lattice thermal conductivity ($\kappa_{\mathrm{L}}$). In this work, we…
Rashba spin-orbit coupling significantly modifies the electronic band structure in two-dimensional (2D) van der Waals (vdW) heterobilayers, which may enhance their thermoelectric (TE) properties. In this study, we use first-principles…
Realistic thermoelectric modeling and simulation tools are needed to explain the experiments and for device design. In this paper, we present a simple computational technique to make use of rigorous band structure calculations in…
Efficient thermoelectric materials require a rare and contraindicated combination of materials properties: large electrical conductivity, large Seebeck coefficient, and low thermal conductivity. One strategy to achieve the first two…
The interplay between the band Jahn-Teller distortion and the superconductivity is studied for the system whose Fermi level lies in two-fold degenerate band. Assuming that the lattice distortion is coupled to the orbital electron density…
We present theoretical and experimental results exploring a half-Heusler compound TmPdSb with unusual band order and metallic surface states. Typically, the half-Heusler systems exhibit topological features in a semimetallic state, and…
The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and…
Renewable energy resources have emerged as the best alternatives to fossil fuel energy which are rapidly declining with time. Here, eight valence-electron count Half-Heusler(HH) alloys have been studied using reliable first principles…
Thermoelectric semiconducting materials are often evaluated by their figure-of-merit, zT. However, by using zT as the metric for showing improvements, it is not immediately clear whether the improvement is from an enhancement of the…
The predictive performance screening of novel compounds can significantly promote the discovery of efficient, cheap, and non-toxic thermoelectric materials. Large efforts to implement machine-learning techniques coupled to materials…
In this review, the thermoelectric properties in nodal-point semimetals with two bands are discussed. For the two-dimensional (2D) cases, it is shown that the expressions of the thermoelectric coefficients take different values depending on…
The electronic structures of TixZrx/2CoPbxTex, TixZrx/2Hfx/2CoPbxTex (x = 0.5), and the parent compound TiCoSb were investigated using the full potential linearized augmented plane wave method. The thermoelectric transport properties of…
Unlike in many other semiconductors, the band gap of PbTe increases considerably with temperature. We compute the thermoelectric transport properties of n-type PbTe from first principles including the temperature variation of the electronic…
A laboratory study on the band profiles and band strengths of H2O in CO ice, and vice versa, is presented and interpreted in terms of two models. The results show that a mutual interaction takes place between the two species in the solid,…
We investigate the possibility and stability of bandferromagnetism in the single-band Hubbard model. This model poses a highly non-trivial many-body problem the general solution of which has not been found up to now. Approximations are…