Data-Driven Design Of Thermoelectric Materials Based On Structure-Property Relationships

Power generation technology using thermoelectric materials enables efficient solid-state energy conversion from waste heat,and have mature applications in deep space explorers and power generation from automobile exhaust gas.It is urgent to develop novel high performance,environmentally friendly thermoelectric materials.The traditional development of thermoelectric materials mostly adopts the“trial and error”method,which takes long time and has high cost.Under the framework of Materials Genome Initiative,this paper use databases and descriptors to identify novel high-performance,eco-friendly thermoelectric materials.In the second chapter of this thesis,based on the thermoelectric materials literature review papers,a thermoelectric database with more than 1000 entries was established.The copper-containing chalcogenides and titanium-containing oxides were selected for further investigation.Combining the‘structural functional unit'and the‘similarity search'concepts,the crystal structure based descriptor is discussed.In the third chapter,145layered compounds were identified from the Inorganic Crystal Structure Database?ICSD?using Cu-Ch tetrahedron?Ch=chalcogenide S,Se,Te?as a descriptor,and then these compounds were classified based on their topological structures.By analyzing the thermoelectric material database,it is predicted that a class of materials with rare earth element intercalation and corner-sharing tetrahedral should have high thermoelectric performance.In the fourth chapter,189 oxides were selected from the Materials Project?MP?using the Ti-O octahedron as a descriptor,and then classified into groups according to topological structure.Using the calculated data in the MP,the power factor and lattice thermal conductivity of these materials were calculated and the ZT value was estimated.The results show that Bi₂Ti₂O₇ has good thermoelectric properties.In the fifth chapter,a data-driven method was used to identify the suitable components in a thermoelectric composite.It is found that the composite of Zn_0.95Al_0.05O and In_0.15CoSb₃ has the most power factor enhancement,which is three times higher than that of Zn_0.95Al_0.05O,and 30%higher than In_0.15CoSb₃.The results of this paper have positive implications for the design of new high-performance thermoelectric materials and the broad application of the“material genome”in material design.