2018/07/31 by Roberta Farris, Maria Barbara Maccioni, Alessio Filippetti +1
Engineering · Materials Science · Medicine · Physics and Astronomy · #Advanced Thermoelectric Materials and Devices #Condensed matter physics #Energy (signal processing) #Intermetallics and Advanced Alloy Properties #Internal medicine #Materials science #Medicine #Physics #Quantum mechanics #Relaxation (psychology) #Thermodynamic and Structural Properties of Metals and Alloys #Thermodynamics #Thermoelectric effect #cond-mat.mtrl-sci
paper · pdf · doi:10.1088/1361-648x/aaf364
published as J. Phys.: Condens. Matter 31, 065702 (2019) · 8 pages, 6 figures, further expanded, now accepted
openalex publication_date 2018/11/23 · arxiv created 2018/12/03 · arxiv updated 2019/01/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Abstract We study the electronic transport coefficients and the thermoelectric figure of merit ZT in -doped Mg 3 Sb 2 based on density-functional electronic structure and Bloch–Boltzmann transport theory with an energy- and temperature-dependent relaxation time. Both the lattice and electronic thermal conductivities affect the final ZT significantly, hence we include the lattice thermal conductivity calculated ab initio . Where applicable, our results are in good agreement with existing experiments, thanks to the treatment of lattice thermal conductivity and the improved description of electronic scattering. ZT increases monotonically in our range (300–700 K), reaching a value of 1.6 at 700 K; it peaks as a function of doping at about cm −3 . At this doping, ZT 1 for K.