Influence of pressure on structural, electronic, optical, and elastic properties of lead-free chalcogen perovskite LaLuS3 via first-principles calculations: implications for optoelectronic applications
Sana Ullah,
Yanqi Mu,
Guancai Xie
et al.
Abstract:Chalcogen perovskites have garnered increasing attention as promising materials for optoelectronic applications. In this study, we employed the first-principles method to investigate the structural, electronic, optical, and elastic properties of LaLuS3 under hydrostatic pressure at various levels. Through a thorough analysis of the calculated electronic structures, we observed that LaLuS3 exhibits direct band gaps, with the magnitudes of these gaps changing as the pressure varied. Specifically, the band gaps d… Show more
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