Due to the importance of halide perovskite in many applications, namely optical and electronic ones, it is a challenging task to determine the precise stable studied structure for a given overall use. In view of this point, we present in this work, for the first time, theoretical calculations carried out by means of the full-potential linearized augmented plane wave (FP−LAPW) method on the CsSrI3 compound. Deep analysis of energetic and dynamical investigations shows that this compound adopts an orthorhombic Cmcm structure. Meanwhile, both bonding and mechanical properties reveal a strong ionic/anisotropic behavior of the studied materials. This trend drastically influences electronic properties, giving rise to a wide band gap energy of 4 eV. The analysis of band structure and effective mass predicts favorable properties for UV applications.

Title

Computational Condensed Matter

Publisher

Elsevier

Publisher Country

Netherlands

Indexing

Thomson Reuters

Impact Factor

1.789

Publication Type

Both (Printed and Online)

Volume

32

Year

2022

Pages

e00724