Development of first-principles solar-cell simulator and design of innovative photovoltaic materials

2016 Fiscal Year Final Research Report

• Project/Area Number: 26286074
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: General applied physics
• Research Institution: Osaka University
• Principal Investigator: Sato Kazunori 大阪大学, 工学(系)研究科(研究院), 准教授 (60379097)
• Co-Investigator(Renkei-kenkyūsha): IKEDA Shigeru 大阪大学, 太陽エネルギー化学研究センター, 准教授 (40312417) ; EMURA Shuichi 大阪大学, 産業科学研究所, 助教 (90127192)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: 第一原理計算 / マテリアルデザイン / 太陽電池 / 半導体 / 不純物 / エネルギー変換効率

Outline of Final Research Achievements

To realize efficient solar energy conversion, I developed photovoltaic material simulator based on the Schockley-Queisser theory and the first-principles electronic structure calculations. In the conventional electronic structure method, such as the local density approximation (LDA) and the generalized gradient approximation (GGA), the energy gap is extremely underestimated, and this prevents us from using these methods for photovoltaic material simulator. In the present study, I implemented 'beyond-LDA' method, such as hybrid method, QSGW method and so on, for my simulator and realize accurate predictions. I applied this method for materials design of intermediate-band solar cell materials, tandem-type solar cell materials and all-oxide hetero-structure solar cell materials with using environmental-friendly materials for realizing sustainable solar energy conversion.

Free Research Field

固体電子論