Related papers: Thermoelectric properties of topological insulator…
Topological materials are often associated with exceptional thermoelectric properties. Orthorhombic BaMnSb2 is a topological semimetal consisting of alternating layers of Ba, Sb, and MnSb. A recent experiment demonstrates that BaMnSb2 has a…
The electronic structures and thermoelectric properties of $\mathrm{Cs_2[PdCl_4]I_2}$ are investigated by the first-principles calculations and semiclassical Boltzmann transport theory. Both electron and phonon transport are considered to…
Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…
The lattice thermal conductivity ($\kappa_{\rm L}$) of PbTiO$_3$ (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. The computed $\kappa_{\rm L}$ is remarkably low, nearly…
Topological semimetal may have substantial applications in electronics, spintronics and quantum computation. Recently, ZrTe is predicted as a new type of topological semimetal due to coexistence of Weyl fermion and massless triply…
The lattice thermal conductivity of the candidate thermoelectric material Mg$_3$Sb$_2$ is studied from first principles, with the inclusion of anharmonic, isotope, and boundary scattering processes, and via an accurate solution of the…
Thermoelectric effects enable the direct conversion between thermal and electrical energy and provide an alternative route for power generation and refrigeration. The clathrate Ba8Ga16Ge30 has the highest figure of merit (ZT ~ 1) among…
Thermoelectric materials enables the harvest of waste heat and directly conversion into electricity. In search of high efficient thermoelectric materials, low thermal conductivity of a material is essential and critical. Here, we have…
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…
Monolayer semiconductors of group-VA elements (As, Sb, Bi) with graphenelike buckled structure offer a potential to achieve nanoscale electronic, optoelectronic and thermoelectric devices. Motivated by recently-fabricated Sb monolayer, we…
We conduct comprehensive investigations of both thermal and electrical transport properties of SnSe and SnS using first-principles calculations combined with the Boltzmann transport theory. Due to the distinct layered lattice structure,…
In this study, we calculate the $T$=300 K scattering and thermoelectric transport properties of rhombohedral GeTe using first-principles modeling. The room-temperature phase of GeTe has a layered structure, with cross-plane and in-plane…
Thermoelectric (TE) devices have been attracting increasing attention because of their ability to convert heat directly to electricity. To date, improving the TE figure of merit remains the key challenge. The advent of the topological…
We investigate electronic structures and thermoelectric properties of recent synthetic half-Heusler $\mathrm{ZrNiPb}$ by using generalized gradient approximation (GGA) and GGA plus spin-orbit coupling (GGA+SOC). Calculated results show that…
By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different…
Zintl phases are excellent thermoelectric prospects to put the waste heat to good use. In the quest of the same, using first-principles methods combined with Boltzmann transport theory, we explored two recent phases NaSrSb and NaBaSb. We…
The thermoelectric transport properties of $\text{Bi}_2\text{Te}_3/\text{Sb}_2\text{Te}_3$superlattices are analyzed on the basis of first-principles calculations and semi-classical Boltzmann theory. The anisotropy of the thermoelectric…
The alloys with 8/18/24 valence electron count (VEC) are promising candidates for efficient energy conversion and refrigeration applications at low as well as high temperatures. The full potential linearized augmented plane wave method as…
We study the electronic transport coefficients and the thermoelectric figure of merit ZT in $n$-doped Mg$_3$Sb$_2$ based on density-functional electronic structure and Bloch-Boltzmann transport theory with an energy- and…
In the design of materials with low lattice thermal conductivity, compounds with high density, low speed of sound, and complexity at either the atomic, nano- or microstructural level are preferred. The layered compound Mg$_3$Sb$_2$ defies…