콘텐츠 본문
논문 해외 국제전문학술지(SCI급) POLYMORPHIC PHASE CONTROL MECHANISM OF ORGANIC INORGANIC HYBRID PEROVSKITE ENGINEERED BY DUAL-SITE ALLOYING
- 학술지 구분 국제전문학술지(SCI급)
- 게재년월 2017-04
- 저자명 JEON, J (JEON, JIWON),KIM, H (KIM, HYUNGJUN),HONG, KH (HONG, KI-HA)공동(교신),KIM, S (KIM, SANGHAK),KIM, S (KIM, SOL),LEE, E (LEE, EUNYEONG),EOM, T (EOM, TAEDAEHYEONG)
- 학술지명 JOURNAL OF PHYSICAL CHEMISTRY C
- 발행처명 AMER CHEMICAL SOC
- 발행국가 해외
- 논문언어 외국어
- 전체저자수 7
논문 초록 (Abstract)
As a next-generation solar cell, perovskite solar cells (PSCs) have been attracting considerable attention. FAPbI3 is particularly considered as an optimal material with a proper band gap and thus has been employed as a base material for the PSCs with more than 20% efficiency; however, the competitive polymorphic growth of α- and δ-phases is a major hurdle in utilizing this material. To provide the theoretical model of the polymorphic phase competition of FAPbI3 for the first time, we here investigate how compositional engineering can pave a route to control the polymorphic growth of FAPbI3 using density functional theory combined with a statistical-mechanical treatment of the configurational space. We find that dual-site alloying of both cations and halides is critically important to achieve the specific stabilization of the α-phase while maintaining the good miscibility, thermodynamic stability, and optimal band gap property. Based on our first successful theoretical modeling of the FAPbI3 system and its polymorphic phase competition behavior during dual-site alloying, we anticipate deriving new rational guidelines on compositional engineering of organic–inorganic hybrid perovskite alloys for designing PSCs with high efficiencies and stabilities.
