naa a22 4500 510803156 CHVBK 20180411083404.0 cr unu---uuuuu 180411e20131201xx s 000 0 eng 10.1007/s11664-013-2793-7 doi (NATIONALLICENCE)springer-10.1007/s11664-013-2793-7 Effect of Biaxial Strain on Electronic and Thermoelectric Properties of Mg2Si [Elektronische Daten] [Hilal Balout, Pascal Boulet, Marie-Christine Record] The electronic and thermoelectric properties of biaxially strained magnesium silicide Mg2Si are analyzed by means of first-principle calculations and semiclassical Boltzmann theory. Electron and hole doping are examined for different doping concentrations and temperatures. Under strain the degeneracy of the electronic orbitals near the band edges is removed, the orbital bands are warped, and the energy gap closes up. These characteristics are rationalized in the light of the electron density transfers upon strain. The electrical conductivity increases with the biaxial strain, whereas neither the Seebeck coefficient nor the power factor (PF) follow this trend. Detailed analysis of the evolution of these thermoelectric properties is given in terms of the in-plane and cross-plane components. Interestingly, the maximum value of the PF is shifted towards lower temperatures when increasingly intensive strain is applied. TMS, 2013 Magnesium silicide nationallicence thermoelectric properties nationallicence DFT calculations nationallicence strained structures nationallicence Balout Hilal Madirel, UMR 7246, Aix-Marseille University and CNRS, FST St Jérôme, Av. Escadrille Normandie-Niemen, 13397, Marseille Cedex 20, France aut Boulet Pascal Madirel, UMR 7246, Aix-Marseille University and CNRS, FST St Jérôme, Av. Escadrille Normandie-Niemen, 13397, Marseille Cedex 20, France aut Record Marie-Christine IM2NP, UMR 7334, Aix-Marseille University and CNRS, FST St Jérôme, Av. Escadrille Normandie-Niemen, 13397, Marseille Cedex 20, France aut Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/12(2013-12-01), 3458-3466 0361-5235 42:12<3458 2013 42 11664 https://doi.org/10.1007/s11664-013-2793-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11664-013-2793-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Balout Hilal Madirel, UMR 7246, Aix-Marseille University and CNRS, FST St Jérôme, Av. Escadrille Normandie-Niemen, 13397, Marseille Cedex 20, France aut NATIONALLICENCE 700 1- Boulet Pascal Madirel, UMR 7246, Aix-Marseille University and CNRS, FST St Jérôme, Av. Escadrille Normandie-Niemen, 13397, Marseille Cedex 20, France aut NATIONALLICENCE 700 1- Record Marie-Christine IM2NP, UMR 7334, Aix-Marseille University and CNRS, FST St Jérôme, Av. Escadrille Normandie-Niemen, 13397, Marseille Cedex 20, France aut NATIONALLICENCE 773 0- Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/12(2013-12-01), 3458-3466 0361-5235 42:12<3458 2013 42 11664 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer