Anion-engineered chalcogenide perovskites Ba 2 HfCh 4 :from light emitters to photovoltaics

Key Points

• The research aims to explore the stability and applications of anion-engineered chalcogenide perovskites, specifically Ba2HfCh4 compounds.
• Conducted a systematic first-principles study on Ba2HfS4, Ba2HfSe4, and their Te-alloyed derivatives.
• Performed stability analysis to assess dynamic and thermal properties of the compounds.
• Confirmed that only the barium-based parent compounds are dynamically and thermally stable.
• Demonstrated potential applications in light emission and photovoltaics.