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Key Role of d0 and d10 Cations for the Design of Semiconducting Colusites: Large Thermoelectric ZT in Cu26Ti2Sb6S32 Compounds
Chemistry of Materials ( IF 7.2 ) Pub Date : 2021-04-28 , DOI: 10.1021/acs.chemmater.1c00872
Takashi Hagiwara 1 , Koichiro Suekuni 1, 2 , Pierric Lemoine 3 , Andrew R. Supka 4 , Raju Chetty 5 , Emmanuel Guilmeau 6 , Bernard Raveau 6 , Marco Fornari 4 , Michihiro Ohta 5 , Rabih Al Rahal Al Orabi 4 , Hikaru Saito 7 , Katsuaki Hashikuni 1 , Michitaka Ohtaki 1, 2
Chemistry of Materials ( IF 7.2 ) Pub Date : 2021-04-28 , DOI: 10.1021/acs.chemmater.1c00872
Takashi Hagiwara 1 , Koichiro Suekuni 1, 2 , Pierric Lemoine 3 , Andrew R. Supka 4 , Raju Chetty 5 , Emmanuel Guilmeau 6 , Bernard Raveau 6 , Marco Fornari 4 , Michihiro Ohta 5 , Rabih Al Rahal Al Orabi 4 , Hikaru Saito 7 , Katsuaki Hashikuni 1 , Michitaka Ohtaki 1, 2
Affiliation
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Cu–S-based materials with sphalerite-derivative structures are of interest for their complex cationic distribution, rich crystal structure chemistry, and potential in energy conversion and optoelectronic applications. In this study, a new member of colusite, Cu26Ti2Sb6S32, was designed by exploiting the key role of d0 (T) and d10 (M) cations in the sphalerite-derivative structure of Cu26T2M6S32 colusites. We succeeded to incorporate d0 Ti4+ and d10 Sb5+ into T and M sites, respectively, with a tetrahedral coordination rarely found for these two cations in solid-state chemistry. The synthesis produced the first semiconducting compound with the colusite structure. In addition, Cu26Ti2Sb6S32 exhibits a low lattice thermal conductivity. Partial substitution of Ge for Sb increased the hole carrier concentration, leading to an enhanced thermoelectric power factor and dimensionless figure of merit (ZT of 0.9 at 673 K). The electronic and phonon structures, responsible for the high thermoelectric performance, were elucidated by first-principles calculations.
中文翻译：
d 0和d 10阳离子在半导体软锰矿设计中的关键作用：Cu 26 Ti 2 Sb 6 S 32化合物中的大型热电ZT
具有闪锌矿衍生物结构的基于Cu-S的材料因其复杂的阳离子分布，丰富的晶体结构化学以及在能量转换和光电应用中的潜力而备受关注。在这项研究中，通过利用d 0（T）和d 10（M）阳离子在Cu 26 T 2的闪锌矿衍生物结构中的关键作用，设计了褐铁矿的新成员Cu 26 Ti 2 Sb 6 S 32。M 6 S 32堇青石。我们成功地掺入了d 0 Ti 4+和d 10 Sb 5+在固态化学中很少发现这两个阳离子具有四面体配位的T和M位点。该合成产生具有堇青石结构的第一半导体化合物。另外，Cu 26 Ti 2 Sb 6 S 32表现出低的晶格热导率。用Ge代替Sb可提高空穴载流子浓度，从而提高热电功率因数和无因次品质因数（在673 K时ZT为0.9）。第一性原理计算阐明了负责高热电性能的电子和声子结构。
更新日期：2021-05-11
中文翻译：
d 0和d 10阳离子在半导体软锰矿设计中的关键作用：Cu 26 Ti 2 Sb 6 S 32化合物中的大型热电ZT
具有闪锌矿衍生物结构的基于Cu-S的材料因其复杂的阳离子分布，丰富的晶体结构化学以及在能量转换和光电应用中的潜力而备受关注。在这项研究中，通过利用d 0（T）和d 10（M）阳离子在Cu 26 T 2的闪锌矿衍生物结构中的关键作用，设计了褐铁矿的新成员Cu 26 Ti 2 Sb 6 S 32。M 6 S 32堇青石。我们成功地掺入了d 0 Ti 4+和d 10 Sb 5+在固态化学中很少发现这两个阳离子具有四面体配位的T和M位点。该合成产生具有堇青石结构的第一半导体化合物。另外，Cu 26 Ti 2 Sb 6 S 32表现出低的晶格热导率。用Ge代替Sb可提高空穴载流子浓度，从而提高热电功率因数和无因次品质因数（在673 K时ZT为0.9）。第一性原理计算阐明了负责高热电性能的电子和声子结构。
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