报告题目(中文)：热电学的化学观点

报告题目(英文)：Chemical aspects of thermoelectrics

报告内容简介：The composition-crystal structure-properties relationship are substantial information sources for the development of materials. For thermoelectrics, such relationship is multidimensional with complex interplay of its components. In general, the phenomenon of thermoelectricity is considered to be well understood from the physical point of view. Different chemical aspects of thermoelectric behavior like lone pairs, Van-der-Waals bonds, valence band convergence etc. are still under consideration [1-5]. Chemical bonding being a system of physical forces within a chemical entity create a natural bridge between chemical and physical behaviors of materials. Recent systematic quantum chemical studies show that atomic interactions play a key role in the chemical and structural organization of thermoelectric materials. On the one hand, bonding forms the basis for the total electron balance in the material regulating electron concentration and transport (electron engineering). On the other hand, atomic interactions influence the heat transport in the materials as well (phonon engineering). Spatial distribution of regions with different types of chemical bonding – bonding inhomogeneity and anisotropy - influences especially the thermal transport more than other crystallographic only features [6]. Quantum chemical bonding indicators in real space help to find electronic counts necessary to stabilize structural pattern with a band structure with a (pseudo)gap and a strong DOS gradient at the Fermi level [7-9], and at the same time to understand the reasons for appearance of special features in the real structure defining e.g. mechanical properties of thermoelectrics [10]. [1] E. J. Scoug, D. Morelli. Phys. Rev. Lett. 107 (2011) 235901. [2] H. Zhang et al. Inorg. Chem. 50 (2011) 1250. [3] A. Ormeci, Yu. Grin. J. Thermoelectricity 6 (2015) 16. [4] J. Zhang et al. Nature Comm. 9 (2018) 4716. [5] G. Tan et al. ACS Energy Lett. 3 (2018) 705. [6] Yu. Grin. J. Solid State Chem. 274 (2019) 329. [7] F. R. Wagner et al. Inorg. Chem. 57 (2018) 12908. [8] A. Amon et al. Angew. Chem. 58 (2019) 2. [9] F. Kaiser et al. Chem. Materials 32 (2020) 2025. [10] X. Shi et al. Nature Materials, 5 (2018) 421; 7 (2019) 652.

报告人姓名：Yuri Grin

报告人简介(英文)：Prof. Yuri Grin is the director at Max-Planck-Institute for Chemical Physics of Solids in Dresden. He got his PhD degree from the Lviv State University in Ukraine. In 1998, Prof. Grin began to work in Max-Planck-Institute for Chemical Physics of Solids as the head of research group. He was awarded Alexander von Humboldt research fellowship. So far, he has published more than 300 papers in Nature, Nature Materials, Angew. Chem. Ed. Int. and so on.

报告人单位(中文)：德国马普固体物理化学所

报告人单位(英文)：Max-Planck-Institute for Chemical Physics of Solids

报告时间：2020-11-10 18:00

报告地点：线下：宝山校区东区经管楼119；线上：腾讯会议 689 710 618

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