Study on thermoelectric materials exhibiting giant Seebeck effect by computational considerations from a viewpoint of molecular shape

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K21163
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Functional solid state chemistry; Device related chemistry
• Research Institution: Nara Institute of Science and Technology
• Principal Investigator: Kojima Hirotaka 奈良先端科学技術大学院大学, 物質創成科学研究科, 助教 (70713634)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: ゼーベック効果 / 熱電変換 / 廃熱利用 / 再生可能エネルギー / 基準振動解析 / 分子動力学計算

Outline of Final Research Achievements

Recently, thermoelectric materials generating electricity from waste heat have much attention and we have reported that some molecular compounds show particularly large Seebeck coefficient. The goal of our work is to discover the mechanism to exhibit the giant Seebeck effect (GSE). In this study, we focus on molecular shape which closely relates to the electronic state and perform several computational studies as well as experimental measurements. As a result, specific vibration mode is found in the GSE compounds from normal mode analysis with DFT calculations. Also, MD calculations give a low lattice thermal conductivity along the conductive direction. These dependencies can be partially seen in experimental results such as molecular orientation effect.

Free Research Field

化学