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  • 02월 19일 10시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제121회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Effect of Multi-Substitution on the Thermoelectric Property of the Yb14-xCaxAl1-yMnySb11 System

2018년 2월 7일 13시 21분 28초
INOR.P-144 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
4월 19일 (목요일) 11:00~12:30
Inorganic Chemistry
저자 및
Seungeun Shin, Tae-Soo You*
Department of Chemistry, Chungbuk Natioanl University, Korea

Thermoelectric (TE) materials and the devices based on TE materials have been considered as one of the smartest approaches to reduce global energy consumption by recovering the wasted heat from various heat sources and converting it into electricity. The series of Zintl phases adopting the Ca14AlSb11-type structure has been known for their promising thermoelectric properties at high temperatures and leading to many worldwide researches. In this work, we have successfully synthesized two novel quinary compounds belonging to the Yb14-xCaxAl1-yMnySb11 system by using the molten Sn-metal flux method. The isotypic crystal structures of the title compounds were characterized by both powder and single-crystal X-ray diffractions, and those crystallized the Ca14AlSb11-type structure with the tetragonal space group I41 (Z = 8, Pearson Code tI208). According to the SXRD refinement results, the four symmetrically independent cationic sites contain different mixed occupations of Yb and Ca. Moreover, those cations display a certain site preference, which can be explained by either the site-factor or the electronic-factor. A series of theoretical calculations using tight-binding linear muffin-tin orbital method was also performed to understand the overall electronic structures as well as the QVAL value of each atomic site. These values can provide the rationale for the observed site preference based on the electronegativity of each atom.