Study of piezochromism in hybrid perovskite through density functional theory (DFT) formalism

Abstract

The application of hydrostatic pressure can lead to the creation of unique crystal forms and physical features. It has been demonstrated that it is a viable alternative to chemical pressure. As a result, external pressure may be used to generate novel functional materials with fascinating features. Double oxide perovskites are a kind of perovskite with various benefits, including great stability and an elemental composition that is non-toxic. We explored the structural, electrical, and optical properties of KBaTeSbO6 using ab-initio modeling approaches. The direct band gaps approach appropriate values when compressed, allowing this Antimony-based double oxide perovskite family employed for tandem solar cells. As pressure increases, contributions of elements fluctuate between the valence band region and conduction band region. The application of pressure causes changes in the optical absorption spectra, which can be used to confirm Piezochromism. This thesis describes the influence of pressure on the delicate tuning of characteristics of antimony-based double oxide perovskites, which have important solar applications.