| 학회 | 한국재료학회 |
| 학술대회 | 2021년 가을 (11/24 ~ 11/26, 경주 라한호텔) |
| 권호 | 27권 2호 |
| 발표분야 | 특별심포지엄 4. 에너지 변환/저장관련 촉매 연구 동향 심포지엄-오거나이저: 심욱(전남대) |
| 제목 | Theory-guided designs of solar energy conversion materials |
| 초록 | The solar energy conversion efficiency of a semiconductor is achieved by the complex interactions and contributions of several materials properties, such as photon absorptions, charge transports, band levels, and surface reactivities. Mostly, it is very challenging to rationally control these properties as desired via general methods of materials engineering (impurity-doping, heterojunction, defect formation, phase transformation), since the engineered materials properties are determined by the defect equilibria and electron orbital shapes, which are unpredictable with conventional theories. First-principles calculations have been widely used for efficient analyses of materials properties and strategies for enhanced solar energy conversion of materials. In this presentation, I will introduce some of my recent theoretical and experimental works on various solar energy conversion materials, such as solar cells, photocatalysts, and photoanodes. In the combined experimental and computational works, I utilized first-principles calculations and thermodynamic modeling to predict equilibrium positions and processing-property relations [1-2]. To analyze and predict the photochemical reaction activities for water splitting, I suggested new theoretical approaches to explain the changed lifetimes of photoexcited carriers, band gap changes, improved charge carrier transports, and the anti-corrosion of photoanodes [3]. References 1. Choi, H. et al., ACS Catal. 2016, 6, 2745-2753. 2. Khan, S.; Cho, H.; Kim, D.; Han, S. S.; Lee, K. H.; Cho, S. H.; Song, T.; Choi, H. Appl. Catal. B: Environ. 2017, 206, 520-530. 3. Ji, S.; Choi, H. et al., Chem. Eng. J. 2021, 407, 126929. |
| 저자 | 최희채 |
| 소속 | Univ. of Cologne |
| 키워드 | Ab initio calculation; Photochemistry; Light energy conversion; Photocatalysis |
