Polar layered perovskite materials for UV-NIR photoelectric conversion

2022 Fiscal Year Final Research Report

• Project/Area Number: 21K19027
• Research Category: Grant-in-Aid for Challenging Research (Exploratory)
• Allocation Type: Multi-year Fund
• Review Section: Medium-sized Section 36:Inorganic materials chemistry, energy-related chemistry, and related fields
• Research Institution: Kyushu University
• Principal Investigator: Akamatsu Hirofumi 九州大学, 工学研究院, 准教授 (10776537)
• Project Period (FY): 2021-07-09 – 2023-03-31
• Keywords: 光-電気エネルギー変換材料 / 層状ペロブスカイト / 第一原理計算

Outline of Final Research Achievements

We have developed and enhanced the techniques for predicting bulk photovoltaic effects, or shift current effects, in ferroelectric or polar materials using first-principles calculations based on density functional theory. Hybrid improper ferroelectrics are promising platform materials for polar materials with strong optical absorption in the UV-NIR region. The structural phase transition behavior and dielectric properties of Dion-Jacobson-type layered perovskite Cs(La,Nd)Nb2O7 were investigated in detail. It was found that the Curie point can be precisely tuned by the composition, which is a useful knowledge for the design of materials with high shift current.

Free Research Field

無機固体化学

Academic Significance and Societal Importance of the Research Achievements

鉄鋼などの製造業では高温プロセスが必須であり、熱輻射が必ず生じる。この熱輻射を電気エネルギーへ効率良く変換できれば、環境への負荷を低減できる。本研究では、強誘電体あるいはポーラー物質におけるバルク光起電力効果、すなわちシフト電流効果を用いた次世代型光-電気エネルギー変換材料の設計指針の構築に向けて、シフト電流テンソルを理論計算により予測する技術基盤の整備と強化、および、有望物質と考えられる層状ペロブスカイトの構造相転移挙動と誘電特性の調査を行なった。