α-FAPbI3ab initio

Virginia Carnevali1, Lorenzo Agosta1, Vladislav Slama1

  • 1Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, Swiss Federal Institute of Technology (EPFL), Lausanne, Switzerland.

Nature communications
|July 24, 2025
PubMed
概括

系统的大小显著影响了formamidinium-lead-iodide (FAPbI3) 的性能. 准确的理论描述需要纳米级模拟来捕捉光电子应用的基本结构和电子行为.