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제123회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Double p-type doping Effects for the Complex Zintl Compounds: Ca10.88(4)Li0.12Sb9.32(1)Ge0.42(1), Ca10.94(3)Na0.06Sb9.43(1)Ge0.45(1)

2019년 2월 14일 15시 16분 25초
INOR.P-111 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
4월 18일 (목요일) 11:00~12:30
Inorganic Chemistry
저자 및
JunSu Lee, Tae-Soo You*
Department of Chemistry, Chungbuk Natioanl University, Korea
Recently, we reported the multi-substitution effect for the thermoelectric(TE) performance in the Ca11−xYbxSb10−yGez (0 ≤ x ≤ 9; 0 ≤ y ≤ 3; 0 ≤ z ≤ 3) system. In this work, we exploited a cationic mixture of Ca/Yb and the p-type dopant Ge for Sb and studied their influences for the electronic structures as well as TE performance. As an extension of this study, we present experimental and theoretical investigations using two types of p-type dopants in the Ca11-xMxSb10-yGez (M = Li, Na; x = 0.06(3), 0.12(4); y = 0.57(1), 0.68(1); z = 0.42(1), 0.45(1)) system. Here instead of a simple cationic mixture, we also introduced two different monovalent cations, Li and Na, along with the anionic Ge doping. Two title compounds in the Ca11-xMxSb10-yGez system have been synthesized by the high-temperature synthetic method using arc-melting and characterized by both powder and single crystal X-ray diffractions. Two title compounds crystallized in the isotypic crystal structure of the Ho11Ge10-type (tetragonal space group I4/mmm, Pearson symbol tI84) with nine crystallographically independent atomic sites in each unit cell, which include one Ca2+/M+ mixed-cationic site and one Sb/Ge mixed-anion site. The overall crystal structure can be described as an assembly of three different types of co-facial polyhedra formed by Ca2+/M+, which of each is centered by isolated Sb atoms. Moreover, the three-dimensional anionic skeletons can be considered as an assembly of the dumbbell- and square-shaped Sb atoms. To further understand the overall electronic structure and chemical bonding in the title compounds, a series of DFT calculations using tight-binding linear muffin-tin orbital method were performed for two hypothetical structural models of Ca10.5M0.5Sb9.5Ge0.5 (M = Li, Na). In addition, the density of states, crystal orbital Hamilton population curves, band structures, and electron localization function were thoroughly interrogated as well.