Preparation, thermoelectric properties, and crystal structure of boron-doped MgSi single crystals

Hayashi, Kei*; Saito, Wataru*; Sugimoto, Kazuya*; Oyama, Kenji*; Hayashi, Koichi*; Happo, Naohisa*; Harada, Masahide   ; Oikawa, Kenichi   ; Inamura, Yasuhiro  ; Miyazaki, Yuzuru*

MgSi is a potential thermoelectric (TE) material that can directly convert waste energy into electricity. In expectation of improving its TE performance by increasing electron carrier concentration, the element boron (B) is doped in MgSi single crystals (SCs). Their detailed crystal structures are definitely determined by using white neutron holography and single-crystal X-ray diffraction (SC-XRD) measurements. The white neutron holography measurement proves that the doped B atom successfully substitutes for the Mg site. The SC-XRD measurement confirms the B-doping site and also reveals the presence of the defect of Si vacancy (VSi) in the B-doped MgSi SCs. Regarding TE properties, the electrical conductivity, , and the Seebeck coefficient, S, decreases and increases, respectively, due to the decrease in the electron carrier concentration, contrary to the expectation. The power factor of the B-doped MgSi SCs evaluated from and S does not increase but rather decreases by the B-doping.