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 Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

The chalcogenide perovskite BaZrS$_3$ has strong visible light absorption andhigh chemical stability, is nontoxic, and is made from earth-abundant elements.As such, it is a promising candidate material for application in optoelectronictechnologies. However the synthesis of BaZrS$_3$ thin-films forcharacterisation and device integration remains a challenge. Here we usedensity functional theory and lattice dynamics to calculate the vibrationalproperties of elemental, binary and ternary materials in the Ba-Zr-S system.This is used to build a thermodynamic model for the stability of BaZrS$_3$,BaS$_x$, and ZrS$_x$ in equilibrium with sulfur gas, across a range oftemperatures and sulfur partial pressures. We highlight that reactionthermodynamics are highly sensitive to sulfur allotrope and the extent ofallotrope mixing. We use our model to predict the synthesis conditions in whichBaZrS$_3$ and the intermediate compound BaS$_3$, which is associated with fastreaction kinetics, can form. At a moderate temperature of 500C we find thatBaS$_3$ is stable at pressures above 3x10$^5$ Pa. We also find BaZrS$_3$ isstable against decomposition into sulfur-rich binaries up to at least 1x10$^7$Pa. Our work provides insights into the chemistry of this promising materialand suggests the experimental conditions required for the successful synthesisof BaZrS$_3$.

A first-principles thermodynamic model for the Ba$\unicode{x2013}$Zr$\unicode{x2013}$S system in equilibrium with sulfur vapour