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제116회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Investigations of the hole-doping effect for the Eu11-xLixBi10-ySny (x = 0, 0.52; y = 0, 2) series

2015년 8월 27일 15시 58분 25초
INOR.P-106 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 15일 (목요일) 11:00~12:30
저자 및
전범용, 유태수*
충북대학교 화학과, Korea
The Ho11Ge10-type compounds having divalent cation, such as Eu and Yb, have been studied by researchers worldwide for thermoelectric material application. Given the particular physical properties including low thermal conductivity caused by a complex crystal structure and electrical resistivity, these compounds were regarded as as good candidates for effective thermoelectric materials. However, due to the coexistence of holes and electrons in the same compounds, Seebeck coefficients of these candidates were relatively poorer than the other thermoelectric materials having complex crystal structures. To figure out this intrinsic issue of title phase, we have attempted to introduce the hole-doping method for these compounds. Therefore, two novel ternary compounds, Eu10.48(3)Li0.52Bi10 and Eu11Bi8Sn2, have been synthesized by a typical high temperature reaction method using a Nb-ampule and characterized by both powder and single crystal X-ray diffractions. All of the title compounds were isotypic and crystallized in the tetragonal Ho11Ge10-type structure (space group I4/mmm, Pearson symbol tI84), and lattice parameters were a = 12.543 - 12.537 ? and c = 18.124 - 18.131 ?. The overall crystal structure can be described as a combination of the cage-shaped 3-dimentional (3D) anionic framework built by Bi or Sn and three different types of co-facial polyhedra formed by cations. Theoretical investigations using tight-binding linear muffin-tin orbital (TB-LMTO) method were also performed to understand overall electric structure including chemical bonding and the site-preference of cations. In particular, the observed cationic site-preference was explained by the comprehensive analyses based on the QVAL values of each atomic site.