Effects of Mn, Al and Lattice Defects on the Thermoelectric Properties of CrSi2
Takahiro ORITA, Kazuhiro ICHINO
Key words
CrSi2, thermoelectric material, power factor, band structure, density functional theory
Abstract
Chromium disilicide (CrSi2) is a p-type degenerate semiconductor, and its thermoelectric properties can be controlled by the substitution of Al or Mn. However, it has not been clarified why holes are the majority carriers in pure CrSi2. In this study, Cr1-xMnxSi2 and CrSi2-yAly samples with x and y ranging from 0.00 to 0.20 were prepared and their thermoelectric properties were evaluated. The electronic density of states calculated by first-principles calculation based on density functional theory revealed that the atomic vacancies in the Si sites can supply holes.
