Related papers: Thermoelectric power factor of pure and doped ZnSb…
We report a combined theoretical and experimental search for thermoelectric materials based on semiconducting zinc antimony. Influence of three new doping elements (sodium, potassium and boron) on the electronic properties is investigated…
The potential of Fe2TiSn full-Heusler compounds for thermoelectric applications has been suggested theoretically, but not yet grounded experimentally, due to the difficulty of obtaining reproducible, homogeneous, phase pure and defect free…
We report on S-doping of ZnSb for S concentrations ranging from 0.02 at% to 2.5 at%. There are no previous reports on S-doping. ZnSb is a thermoelectric material with some advantages for the temperature range 400 K - 600 K. The solid…
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 performing first principles calculations combined with Boltzmann transport equations, we calculate the thermoelectric power factor (PF) of Bi-Sb-Te and Bi-Te-Se ternary alloys as a function of alloy composition ratio, carrier…
Zinc Phosphide ($Zn_3P_2$) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an effort to understand the mechanism behind this, the…
The electronic properties of the layered black phosphorus (black-P) and its monolayer counterpart phosphorene are investigated by using the first-principles calculations based on the density functional theory (DFT). The room-temperature…
Energy filtering has been suggested by many authors as a means to improve thermoelectric properties. The idea is to filter away low-energy charge carriers in order to increase Seebeck coefficient without compromising electronic…
We study the structure, the formation and binding energies and the transfer levels of the zinc-phosphorus vacancy complex [Zn_In - V_P] in Zn doped p-type InP, as a function of the charge, using plane wave ab initio DFT-LDA calculations in…
The recent discovery of n-type Mg$_3$Sb$_2$ thermoelectric has ignited intensive research activities on searching for potential n-type dopants for this material. Using first-principles defect calculations, here we conduct a systematic…
We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…
Cu$_3$SbSe$_4$ is a promising thermoelectric material due to high thermopower ($>400\ \mu$V/K) at 300K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of…
The thermoelectric characteristics of lead selenium (PbSe) doped with gallium (Ga) are investigated in this study. When the lead sulfide (PbSe) is tuned with appropriate dopants, it exhibits satisfactory ZT values, hence making it a…
Weyl semimetals combine topological and semimetallic effects, making them candidates for interesting and effective thermoelectric transport properties. Here, we present experimental results on polycrystalline NbP, demonstrating the…
The solid state reaction method is employed to synthesize Sn1-xInxTe samples. Power Factors of synthesized samples are estimated from resistivity and thermopower data. Modifications in structural parameters, resistivity and thermopower…
Pressure dependence of electronic structures and thermoelectric properties of $\mathrm{Mg_2Sn}$ are investigated by using a modified Becke and Johnson (mBJ) exchange potential, including spin-orbit coupling (SOC). The corresponding value of…
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…
The electronic structure and thermoelectric properties of ZrRuTe-based Half-Heusler compounds are studied using density functional theory (DFT) and Boltzmann transport formalism. Based on rigorous computations of electron relaxation time…
We employ density functional theory to investigate the thermoelectric properties of electron and hole doped PtSb$_2$. Our results show that for doping of 0.04 holes per unit cell (1.5$\times10^{20}$ cm$^{-3}$) PtSb$_2$ shows a high Seebeck…
The doping and temperature dependent thermopower of SnTe is calculated from the first principles band structure using Boltzmann transport theory. We find that the $p$-type thermopower is inferior to PbTe consistent with experimental…