@article{5ca45e774a6e4ed99f4527c2c1c6868d,
title = "Electronic structure and thermoelectric properties of boron doped Mg2Si",
abstract = "Electronic structure calculations and measurements of the thermoelectric properties of boron (B)-doped magnesium silicide (Mg2Si) have been performed. The calculations predict that the preferential B-doping site is an interstitial site of Mg2Si, leading to increase electron carriers. As predicted by the calculations, the prepared B-doped and non-doped polycrystalline Mg2Si samples exhibit an n-type electrical transport property. B-doping enhances the electrical conductivity and slightly lowers the absolute value of the Seebeck coefficient of Mg2Si, whereas it does not affect the thermal conductivity. Reflecting the enhancement of electrical conductivity, the dimensionless figure of merit, ZT, of Mg2Si is improved by the B-doping.",
keywords = "Boron doping, Electronic structure, Interstitial site, MgSi, Thermoelectric properties",
author = "M. Kubouchi and K. Hayashi and Y. Miyazaki",
note = "Funding Information: G.F. wants to express his gratitude to Dr. Alfred Paulus for inspiring suggestions and Prof. Eugen Schwarz as well as Klaus Ruedenberg for enlightening discussions about the nature of the chemical bond. He also expresses his gratitude for financial support by the Alexander von Humboldt foundation and the Deutsche Forschungsgemeinschaft. L.Z and G.F. acknowledge financial support from Nanjing Tech University (grant numbers 39837123 and 39837123) and a SICAM Fellowship from Jiangsu National Synergetic Innovation Center for Advanced Materials National Natural Science Foundation of China (grant no. 21703099) and Natural Science Foundation of Jiangsu Province for Youth (grant no. BK20170964). S.P. thanks Nanjing Tech University for a postdoctoral fellowship and the High Performance Computing Center of Nanjing Tech University for providing computational resources. P.S. thanks the Royal Society of New Zealand for financial support in terms of a Marsden Fund (17-MAU-021) and Prof. Helmut Schwarz for useful discussions. Funding Information: G.F. wants to express his gratitude to Dr. Alfred Paulus for inspiring suggestions and Prof. Eugen Schwarz as well as Klaus Ruedenberg for enlightening discussions about the nature of the chemical bond. He also expresses his gratitude for financial support by the Alexander von Humboldt foundation and the Deutsche Forschungsgemeinschaft. L.Z and G.F. acknowledge financial support from Nanjing Tech University (grant numbers 39837123 and 39837123) and a SICAM Fellowship from Jiangsu National Synergetic Innovation Center for Advanced Materials, National Natural Science Foundation of China (grant no. 21703099), and Natural Science Foundation of Jiangsu Province for Youth (grant no. BK20170964). S.P. thanks Nanjing Tech University for a postdoctoral fellowship and the High Performance Computing Center of Nanjing Tech University for providing computational resources. P.S. thanks the Royal Society of New Zealand for financial support in terms of a Marsden Fund (17-MAU-021) and Prof. Helmut Schwarz for useful discussions. Publisher Copyright: {\textcopyright} 2016 Elsevier B.V. All rights reserved.",
year = "2016",
month = oct,
day = "1",
doi = "10.1016/j.scriptamat.2016.06.001",
language = "English",
volume = "123",
pages = "59--63",
journal = "Scripta Materialia",
issn = "1359-6462",
publisher = "Elsevier Limited",
}