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

Based on theoretical arguments we propose a possible route for controllingthe band-gap in the promising photovoltaic material CdIn$_2$S$_4$. Our\textit{ab initio} calculations show that the experimental degree of inversionin this spinel (fraction of tetrahedral sites occupied by In) correspondsapproximately to the equilibrium value given by the minimum of the theoreticalinversion free energy at a typical synthesis temperature. Modification of thistemperature, or of the cooling rate after synthesis, is then expected to changethe inversion degree, which in turn sensitively tunes the electronic band-gapof the solid, as shown here by accurate screened hybrid functionalcalculations.

Band gap control via tuning of inversion degree in CdIn$_2$S$_4$ spinel