Autor(es)

Sabino, Fernando P. ; Zhao, Xin Gang ; Dalpian, Gustavo M. ; Zunger, Alex

• Tipo de documento: Artigo Científico
• Fonte: PHYSICAL REVIEW B; v. 110, n. 3, p. 10-pg., 2024-07-30.

Resumo

Halide perovskite (HP) materials have recently emerged as a class of semiconductors with immense promise for various optoelectronic applications, ranging from solar cells to light-emitting diodes. One of the unique attributes of HPs is their tunable band gaps with different factors governing their value. The first factor is related to relativistic corrections ["mass-Darwin," connected to the ns2 lone pairs, and spin-orbit coupling (SOC)] that induce an orbital shift or degeneracy splitting, resulting in a band-gap reduction. The second factor involves the structural configuration: in HPs the local symmetry of each Wyckoff position tends to be broken, inducing an opening of the band gap. Based on high-throughput density functional theory calculations, this paper systematically studies a possible self-cancelation on the band-gap correction for HPs when the polymorphous configuration-structural effects-and the SOC-electronic effects-are included. Our results indicate that the nature of interplay between SOC and symmetry breaking (SB) is that they are independent decoupling effects to describe the band-gap magnitude in halide perovskites. As a result of that, we observe a transitivity of the band-gap description; i.e., if we know the band gap of halide perovskites without SB and SOC, we can independently add the effects of band-gap reduction due to SOC and band-gap opening due to SB, regardless of the order in which these effects are considered. (AU)

• Processo FAPESP: 21/11786-1 - Design de ligas de perovskitas de haletos: uma aproximação pela combinação de aprendizado de maquina e teoria do funcional da densidade
• Beneficiário: Fernando Pereira Sabino
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado
• Processo FAPESP: 21/14422-0 - Design computacional de Perovskitas de Haletos estáveis: efeitos de defeitos, ligas, e pressão
• Beneficiário: Gustavo Martini Dalpian
• Modalidade de apoio: Auxílio à Pesquisa - Regular