Insight into the structural, electronic, mechanical and optical properties of inorganic lead bromide perovskite APbBr3 (A = Li, Na, K, Rb, and Cs)

• Published in: Computational Condensed Matter 2020-09, Vol.24, p.e00478, Article e00478
• Main Authors: Bourachid, I., Caid, M., Cheref, O., Rached, D., Heireche, H., Abidri, B., Rached, H., Benkhettou, N.
• Format: Article
• Language: English
• Subjects: DFT; Electronic structure; FP-LAPW; Inorganic perovskite
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2020.e00478

In this paper, we have conducted a theoretical works on the structural, electronic, mechanical and optical properties of inorganic lead bromide perovskite APbBr3 for comparison. The calculations have performed using the full potential linearized augmented plane waves (FP-LAPW) method within GGA-PBE formalism in ordered to describe the exchange-correlation potential. The obtained results showed that the equilibrium parameter values are in good agreement with the available results. For the mechanical properties, the obtained values reveal that all APbBr3 compounds are mechanically and dynamically stable. For electronic properties, the band structures analysis indicate that all compounds process semiconductor behavior. The optical constants indicated that all compounds are promising semiconductors for optoelectronic applications and above all as good candidates for photovoltaic applications. For all properties, the obtained results are stayed in good agreement with experimental ones, and they are very close to theoretical values. •Based on DFT, and GGA calculations, inorganic lead bromide perovskite compounds have been investigated.•Applications of these compounds in renewable energy.•APbBr3 compounds are mechanically and dynamically stable.