Theoretical and experimental investigation of the excellent p-n control in yttrium aluminoborides

Ryoji Sahara, Takao Mori, Satofumi Maruyama, Yuzuru Miyazaki, Kei Hayashi, Tsuyoshi Kajitani

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16 Citations (Scopus)

Abstract

First-principles calculations were carried out to elucidate the excellent control of p-n characteristics recently reported for yttrium aluminoborides YxAlyB14 with different occupancies of Al sites . Such control of the occupancy of metal sites in borides is unusual. Calculations based on detailed x-ray diffraction data reveal a stable configuration of the atomic sites, indicating that such Variation in occupancy is possible. A shift from positive through zero to negative Values of the Seebeck coefficient is also clearly illustrated by determining the density of states for different configurations.

Original languageEnglish
Article number035012
JournalScience and Technology of Advanced Materials
Volume15
Issue number3
DOIs
Publication statusPublished - 2014 Jun 1

Keywords

  • first principles calculation
  • thermoelectric materials
  • yttrium aluminoborides

ASJC Scopus subject areas

  • Materials Science(all)

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