Portal de Periódicos da CAPES

The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI 3 perovskites

2020; Royal Society of Chemistry; Volume: 23; Issue: 3 Linguagem: Inglês

10.1039/d0cp06090a

1463-9084

Mailde S. Ozório, Malladi Srikanth, Rafael Besse, Juarez L. F. Da Silva,

Inorganic Chemistry and Materials

We provide a deep atomistic understanding of the structural, energetic, electronic, and optical properties of the CH 3 NH 3 (methylammonium, MA), CH 3 PH 3 (methylphosphonium, MP) and CH(NH 2 ) 2 (formamidinium, FA) compounds based on DFT calculations.