| 학회 |
한국화학공학회 |
| 학술대회 |
2019년 가을 (10/23 ~ 10/25, 대전컨벤션센터) |
| 권호 |
25권 2호, p.1692 |
| 발표분야 |
열역학 (Thermodynamics) |
| 제목 |
Theoretical Study on Effect of Methylammonium Chloride Additive on Crystallinity of α-phase FAPbI3 Perovskite for High-performance Solar Cell |
| 초록 |
Organic-inorganic lead halide perovskite has received much attention for high-performance solar cell (i.e., ＞23%efficiency). For achieving the high-performance, high crystallinity of cubic-phase (α-phase) perovskite structure should be obtained. Experimentally, by adding methylammonium chloride (MACl) additive, high crystalline α-phase FAPbI3 perovskite was obtained, resulting in the very high-performance of solar cell (i.e., 23.48%certified efficiency). In this study, we investigated the roles of MACl additive in the formation of α-phase FAPbI3 perovskite through density functional theory calculation. We found that MA and Cl thermodynamically stabilized the α-phase perovskite by enhancing the interaction between FA and I in cubo-octahedral structure composed by Pd and I in the α-phase perovskite. Moreover, the optimal concentration of MACl additive was traced for obtaining the high crystalline α-phase perovskite by calculating the doping formation energy of MACl into the perovskite and the formation energy of the perovskite including MAI. To this end, we revealed the roles of MACl additive in the formation of α-phase perovskite for high-performance solar cell. |
| 저자 |
이태경1, 김민진2, 김기환3, 이지윤1, 김진영1, 김동석2, 곽상규1
|
| 소속 |
1울산과학기술원, 2한국에너지기술(연), 3한국광기술원 |
| 키워드 |
열역학; 분자모델링 및 전산모사
|
| E-Mail |
|
| VOD |
VOD 보기 |
| 원문파일 |
초록 보기 |
