English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

All-inorganic halide perovskites have attracted a great interest as apromising light harvester of perovskite solar cells due to their enhancedchemical stability. In this work we investigate the material properties ofsolid solutions CsPb(I$_{1-x}$Br$_x$)$_3$ in cubic phase by applying thevirtual crystal approximation approach within a density functional theoryframework. First we check the validity of constructed pseudopotentials of thevirtual atoms (X = I$_{1-x}$Br$_x$) by verifying that the lattice constantsfollow the linear function of mixing ratio. We then suggest an idea of usingthe hybrid HSE functional with linear increasing value of exact exchange termas increasing the Br content x, which produces the band gaps of CsPbX3 in goodagreement with the available experimental data. The calculated light absorptioncoefficients and reflectivity show the systematic varying tendency to the Brcontent. We calculate the phonon dispersions of CsPbX3, CsX and PbX2 asslightly changing their volumes, revealing the phase instability of CsPbX3 andcalculating the thermodynamic potential function differences. By projectingGibbs free energy differences onto the plane of G = 0, we determine the P - Tdiagram for CsPbX3 to be stable against the chemical decomposition,highlighting that the area of being stable extends gradually as the Br contentincreases.

physical review materials

First-Principles Study on Material Properties and Stability of Inorganic  Halide Perovskite Solid Solutions CsPb(I$_{1-x}$Br$_x$)$_3$ towards High  Performance Perovskite Solar Cells