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Register a new userUnified modelling of the thermoelectric properties in SrTiO3
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Thermoelectric materials are opening a promising pathway to address energy conversion issues governed by a competition between thermal and electronic transport. Improving the efficiency is a difficult task, a challenge that requires new strategies to unearth optimized compounds. We present a theory of thermoelectric transport in electron doped SrTiO3, based on a realistic tight binding model that includes relevant scattering processes. We compare our calculations against a wide panel of experimental data, both bulk and thin films. We find a qualitative and quantitative agreement over both a wide range of temperatures and carrier concentrations, from light to heavily doped. Moreover, the results appear insensitive to the nature of the dopant La, B, Gd and Nb. Thus, the quantitative success found in the case of SrTiO3, reveals an efficient procedure to explore new routes to improve the thermoelectric properties in oxides.
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We present an investigation of the thermoelectric properties of cubic perovskite SrTiO3. The results are derived from a combination of calculated transport functions obtained from Boltzmann transport theory in the constant scattering time approximation based on the electronic structure and existing experimental data for La-doped SrTiO3. The figure of merit ZT is modeled with respect to carrier concentration and temperature. The model predicts a relatively high $ZT$ at optimized doping, and suggests that the $ZT$ value can reach 0.7 at T = 1400 K. Thus $ZT$ can be improved from the current experimental values by carrier concentration optimization.
Thermoelectric energy conversion - the exploitation of the Seebeck effect to convert waste heat into electricity - has attracted an increasing amount of research attention for energy harvesting technology. Niobium-doped strontium titanate (SrTi1-xNbxO3) is one of the most promising thermoelectric material candidates, particularly as it poses a much lesser environmental risk in comparison to materials based on heavy metal elements. Two-dimensional electron confinement, e.g. through the formation of superlattices or two-dimensional electron gases, is recognized as an effective strategy to improve the thermoelectric performance of SrTi1-xNbxO3. Although electron confinement is closely related to the electronic structure, the fundamental electronic phase behavior of the SrTi1-xNbxO3 solid solution system has yet to be comprehensively investigated. Here, we present a thermoelectric phase diagram for the SrTi1-xNbxO3 (0.05 =< x =< 1) solid solution system, which we derived from the characterization of epitaxial films. We observed two thermoelectric phase boundaries in the system, which originate from the step-like decrease in carrier effective mass at x ~ 0.3, and from a local minimum in carrier relaxation time at x ~ 0.5. The origins of these phase boundaries are considered to be related to isovalent/heterovalent B-site substitution: parabolic Ti 3d orbitals dominate electron conduction for compositions with x < 0.3, whereas the Nb 4d orbital dominates when x > 0.3. At x ~ 0.5, a tetragonal distortion of the lattice, in which the B-site is composed of Ti4+ and Nb4+ ions, leads to the formation of tail-like impurity bands, which maximizes the electron scattering. These results provide a foundation for further research into improving the thermoelectric performance of SrTi1-xNbxO3.
A suite measurements of the electrical, thermal, and vibrational properties are conducted on palladium sulfide (PdS) in order to investigate its thermoelectric performance. The tetragonal structure with the space group $P$42/$m$ for PdS is determined from X-ray diffraction measurement. The unique temperature dependence of mobility suggests that acoustic phonons and ion impurity scattering are two dominant scattering mechanisms within the compound. The obtained power factor of $27$ $mu$Wcm$^{-1}$K$^{-2}$ at 800 K is the largest value in the remaining transition-metal sulfides studied so far. The maximum value of the dimensionless figure of merit is 0.33 at 800 K. The observed phonon softening with temperature indicates that the reduction of the lattice thermal conductivity is mainly controlled by the enhanced lattice anharmonicity. These results indicate that the binary bulk PdS has promising potential to have good thermoelectrical performance.
Bismuth oxyselenide (Bi$_2$O$_2$Se) attracts great interest as a potential n-type complement to p-type thermoelectric oxides in practical applications. Previous investigations were generally focused on polycrystals. Here, we performed a study on the thermoelectric properties of Bi$_2$O$_2$Se single crystals. Our samples exhibit electron mobility as high as 250 cm$^2.$V$^{-1}$.s$^{-1}$ and thermal conductivity as low as $2$ W.m$^{-1}$.K$^{-1}$ near room temperature. The maximized figure of merit is yielded to be 0.188 at 390 K, higher than that of polycrystals. Consequently, a rough estimation of the phonon mean free path ($ell_textrm{ph}$) from the kinetic model amounts to 12 $r{A}$ at 390 K and follows a $T^{-1}$ behavior. An extrapolation of $ell_textrm{ph}$ to higher temperatures indicates that this system approaches the Ioffe-Regel limit at about 1100 K. In light of the phonon dispersions, we argue that the ultralow $ell_textrm{ph}$ is attributed to intense anharmonic phonon-phonon scattering, including Umklapp process and acoustic to optical phonon scattering. Our results suggest that single crystals provide a further improvement of thermoelectric performance of Bi$_2$O$_2$Se.
Electrodynamic properties of La-doped SrTiO3 thin films with controlled elemental vacancies have been investigated using optical spectroscopy and thermopower measurement. In particular, we observed a correlation between the polaron formation and thermoelectric properties of the transition metal oxide (TMO) thin films. With decreasing oxygen partial pressure during the film growth (P(O2)), a systematic lattice expansion was observed along with the increased elemental vacancy and carrier density, experimentally determined using optical spectroscopy. Moreover, we observed an absorption in the mid-infrared photon energy range, which is attributed to the polaron formation in the doped SrTiO3 system. Thermopower of the La-doped SrTiO3 thin films could be largely modulated from -120 to -260 {mu}V K-1, reflecting an enhanced polaronic mass of ~3 < mpolron/m < ~4. The elemental vacancies generated in the TMO films grown at various P(O2) influences the global polaronic transport, which governs the charge transport behavior, including the thermoelectric properties.
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