Thermodynamic Stability and Bandgap Trends in Mixed Alkaline Earth Chalcogenides
DOI:
https://doi.org/10.29070/stwpzr15Keywords:
Alkaline Earth Chalcogenides, Thermodynamic Stability, Bandgap Engineering, Mixed Cation-Anion Systems, Density Functional TheoryAbstract
Mixed alkaline earth chalcogenides (AECs) are a promising class of materials with tunable bandgap properties, making them highly suitable for applications in optoelectronics, thermoelectrics, and energy storage. This study investigates the thermodynamic stability and bandgap trends in mixed AECs, focusing on the effects of cation and anion mixing on their structural and electronic properties. Using density functional theory (DFT) calculations and experimental validation, we explore the stability and bandgap variations in mixed AECs. The results demonstrate that mixed AECs exhibit enhanced thermodynamic stability and tunable bandgaps, providing new opportunities for advanced material design.
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