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Using density functional theory and the Boltzmann transport equation for phonons, we demonstrate that the thermal conductivity is massively reduced in monolayer C3N as compared to isostructural graphene. We show that larger phase space for three-phonon scattering processes is available in monolayer C3N, which results in much shorter phonon life-times. Although both materials are characterized by sp2 hybridisation, anharmonicity effects are found to be enhanced for the C–N and C–C bonds in monolayer C3N, reflected by a Gruneisen parameter of −8.5 as compared to −2.2 in graphene. The combination of these properties with the fact that monolayer C3N is organic, non-toxic, and built of earth abundant elements gives rise to great potential in thermoelectric applications.

We report the high temperature thermoelectric properties of solution processed untreated and sulphuric acid treated poly(3,4-ethylenedioxythiophene):poly(4-styrenesulfonate) (or PEDOT:PSS) films. The acid treatment is shown to simultaneously enhance the electrical conductivity and the Seebeck coefficient of the metal-like films, resulting in a five-fold increase in the thermoelectric power factor (from 0.01 to 0.052 W m−1 K−1) at 460 K, compared to the untreated film. By using atomic force micrographs, Raman and impedance spectra and using a series heterogeneous model for electrical conductivity, we demonstrate that acid treatment results in the removal of PSS from the films, leading to the quenching of accumulated charge-induced energy barriers, facilitating metal-like conduction. The continuous removal of PSS and changes in morphology of the PEDOT grains upon acid treatment may alter the local band structure of PEDOT:PSS, in such a way as to simultaneously enhance the Seebeck coefficient.

Thermoelectric (TE) metal oxides overcome crucial disadvantages of traditional heavy-metal-alloy-based TE materials, such as toxicity, scarcity, and instability at high temperatures. Here, we report the TE properties of metal oxide superlattices, composed from alternating layers of 5% Pr3+-doped SrTiO3−δ (SPTO) and 20% Nb5+-doped SrTiO3−δ (STNO) fabricated using pulsed laser deposition (PLD). Excellent stability is established for these superlattices by maintaining the crystal structure and reproducing the TE properties after long-time (20 h) annealing at high temperature (∼1000 K). The introduction of oxygen vacancies as well as extrinsic dopants (Pr3+ and Nb5+), with different masses and ionic radii, at different lattice sites in SPTO and STNO layers, respectively, results in a substantial reduction of thermal conductivity via scattering a wider range of phonon spectrum without limiting the electrical transport and thermopower, leading to an enhancement in the figure-of-merit (ZT). The superlattice comp...

We study the thermoelectric properties of bulk and monolayer MoSe2 and WSe2 by first-principles calculations and semiclassical Boltzmann transport theory. The lattice thermal conductivity is calcul...

We demonstrate that the thermoelectric properties of epitaxial strontium titanate (STO) thin films can be improved by additional B-site doping of A-site doped ABO3 type perovskite STO. The additional B-site doping of A-site doped STO results in increased electrical conductivity, but at the expense of Seebeck coefficient. However, doping on both sites of the STO lattice significantly reduces the lattice thermal conductivity of STO by adding more densely and strategically distributed phononic scattering centers that attack wider phonon spectra. The additional B-site doping limits the trade-off relationship between the electrical conductivity and total thermal conductivity of A-site doped STO, leading to an improvement in the room-temperature thermoelectric figure of merit, ZT. The 5% Pr3+ and 20% Nb5+ double-doped STO film exhibits the best ZT of 0.016 at room temperature.

A novel superlattice structure based on epitaxial nanoscale layers of NbOx and Nb-doped SrTiO3 is fabricated using a layer-by-layer approach on lattice matched LAO substrates. The absolute Seebeck coefficient and electrical conductivity of the [(NbOx)a/(Nb-doped SrTiO3)b]20 superlattices (SLs) were found to increase with decreasing layer thickness ratio (a/b ratio), reaching, at high temperatures, a power factor that is comparable to epitaxial Nb-doped SrTiO3 (STNO) films (∼0.7 W m–1 K–1). High temperature studies reveal that the SLs behave as n-type semiconductors and undergo an irreversible change at a varying crossover temperature that depends on the a/b ratio. By use of high resolution X-ray photoelectron spectroscopy and X-ray diffraction, the irreversible changes are identified to be due to a phase transformation from cubic NbO to orthorhombic Nb2O5, which limits the highest temperature of stable operation of the superlattice to 950 K.

In this study, the temperature dependent thermoelectric properties of sol–gel prepared ZnO and 3% Ga-doped ZnO (GZO) thin films have been explored. The power factor of GZO films, as compared to ZnO, is improved by nearly 17% at high temperature. A stabilization anneal, prior to thermoelectric measurements, in a strongly reducing Ar/H2 (95/5) atmosphere at 500 °C was found to effectively stabilize the chemically derived films, practically eliminating hysteresis during thermoelectric measurements. Subtle changes in the thermoelectric properties of stabilized films have been correlated to oxygen vacancies and excitonic levels that are known to exist in ZnO-based thin films. The role of Ga dopants and defects, formed upon annealing, in driving the observed complex temperature dependence of the thermoelectric properties is discussed.