Applied Physics Letters, Journal Year: 2025, Volume and Issue: 126(14)

Published: April 1, 2025

Halide perovskites have emerged as promising materials in the field of optoelectronics, offering significant advantages over traditional semiconductors. Their structural versatility and remarkable optoelectronic properties generated widespread interest for applications spanning from photovoltaics to light-emitting devices. However, issue fast ion migration materials, inducing operational instability problem, has not been well understood yet. Herein, we investigated degree ease pathways CsPbBr3 using density functional theory calculations, examining both defect formation energies barriers. Our findings indicate that Cs Br are most diffusing ions with assistance corresponding vacancies (VCs VBr) under various phases, exhibiting different activation energies. The Fermi level influences barriers, thereby changing Nonetheless, whether it changes predominant migrating species depends on phase. study elucidates ongoing debate about dominant transporting between A-site vs X-site proposed by research groups, providing valuable insights into identifying ways mitigating effect improving perovskite-based

Language: Английский