Abstract:In this study, the freestanding form of ultra-thin CuI crystals, which have recently been synthe-
sized experimentally, and their strain-dependent properties are investigated by means of density
functional theory calculations. Structural optimizations show that single-layer CuI crystallizes in a
double-layered hexagonal crystal (DLHC) structure. While phonon calculations predict that single-
layer CuI crystals are dynamically stable, subsequent vibrational spectrum analyzes reve… Show more
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