Predicting Novel 2D AsBiX3 (X = S, Se, and Te) Auxetic Monolayers with Favorable Optical and Photocatalytic Water-Splitting Properties
Kedidi Naoures,
Ayadi Tarek,
Debbichi Mourad
et al.
Abstract:The design of two-dimensional multifunctional materials is highly desirable for nanoscale device applications. In this study, we report the structural, electronic, mechanical, and photocatalytic properties of chalcogenide-based monolayers AsBiX 3 (X = S, Se, and Te) using first-principles calculations. The stability of these monolayers is confirmed through energetic and mechanical analyses, as well as ab initio molecular dynamics simulations. The analysis of mechanical properties reveals significant mechanical… Show more
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