2009 Fiscal Year Final Research Report
Mechanisms of thermoelectric properties of layered thermoelectric oxides investigated by computational approaches toward new materials design
| Project/Area Number |
20760454
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Inorganic materials/Physical properties
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| Research Institution | Osaka University |
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Principal Investigator |
YOSHIYA Masato Osaka University, 工学研究科, 准教授 (00399601)
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| Project Period (FY) |
2008 – 2009
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| Keywords | 熱電材料 / 代替エネルギー / 計算材料科学 / 格子欠陥 / 酸化物 |
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| Research Abstract |
Targeting layered oxide thermoelectric materials that exhibit excellent figures of merit, origins of the high figure of merit, i.e., excellent electronic properties and low thermal conductivity were quantitatively investigated by first principles calculations and perturbed molecular dynamics, respectively, from viewpoint of lattice defects, especially point defects including electronic defects. As a result, the origins of the high figure of merit of existing thermoelectric oxides are successfully elucidated from viewpoints of the point defects. Furthermore, guidelines for new materials development are provided.
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