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dc.contributor.authorKutorasinski, K.en
dc.contributor.authorTobola, J.en
dc.contributor.authorKaprzyk, S.en
dc.contributor.authorKhan, A. U.en
dc.contributor.authorKyratsi, Theodoraen
dc.creatorKutorasinski, K.en
dc.creatorTobola, J.en
dc.creatorKaprzyk, S.en
dc.creatorKhan, A. U.en
dc.creatorKyratsi, Theodoraen
dc.description.abstractA theoretical study is presented on complex pseudoternary Bi-doped Mg2Si1-x-ySnxGey materials, which have recently been revealed to reach high thermoelectric figures of merit (ZT) of ∼1.4. Morphological characterization by scanning electron microscopy and energy-dispersive x-ray spectroscopy indicated that the investigated samples were multiphase and that the alloy with nominal composition Mg2Si0.55Sn0.4Ge0.05 contained three phases: Mg2Si0.35Sn0.6Ge0.05 (Sn-rich phase), Mg2Si0.65Sn0.3Ge0.35 (Si-rich phase), and Mg2Si0.15Sn0.5Ge0.35 (Ge-rich phase). The electronic structure of all these phases was calculated in the framework of the fully charge self-consistent Korringa–Kohn–Rostoker method with the coherent potential approximation (KKR-CPA) to treat chemical disorder. Electron transport coefficients such as the electrical conductivity, thermopower, and the electronic part of the thermal conductivity were studied by combining the KKR-CPA technique with Boltzmann transport theory. The two-dimensional (2D) plots (as a function of electron carrier concentration and temperature), computed for the thermopower and power factor, well support the large thermoelectric efficiency detected experimentally. Finally, employing the experimental value of the lattice thermal conductivity as an adjustable parameter, it is shown that ZT ≈ 1.4 can be reached for an optimized Bi content near T ≈ 900 K in case of the nominal composition as well as the Sn-rich phase. The question of the effect of disorder on the convergence of the conduction bands and thus the electron transport properties is addressed through detailed examination of the Fermi surfaces. © 2014, The Author(s).en
dc.sourceJournal of Electronic Materialsen
dc.subjectStatistical mechanicsen
dc.subjectThermal conductivityen
dc.subjectCarrier concentrationen
dc.subjectElectronic structureen
dc.subjectEnergy dispersive spectroscopyen
dc.subjectScanning electron microscopyen
dc.subjectLattice thermal conductivityen
dc.subjectThermoelectric equipmenten
dc.subjectThermoelectric poweren
dc.subjectthermoelectric propertiesen
dc.subjectBoltzmann transporten
dc.subjectBoltzmann transport theoryen
dc.subjectCoherent potential approximationen
dc.subjectElectric power factoren
dc.subjectElectron transport coefficienten
dc.subjectElectron transport propertiesen
dc.subjectEnergy dispersive x-ray spectroscopyen
dc.subjectMorphological characterizationen
dc.subjectsemiconductor dopingen
dc.titleElectronic Structure and Thermoelectric Properties of Pseudoquaternary Mg2Si1-x-ySnxGey-Based Materialsen
dc.description.endingpage3837Πολυτεχνική Σχολή / Faculty of EngineeringΤμήμα Μηχανικών Μηχανολογίας και Κατασκευαστικής / Department of Mechanical and Manufacturing Engineering
dc.contributor.orcidKyratsi, Theodora [0000-0003-2916-1708]

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