Abstract:Herein, the crystalline and electronic structures of ultrathin cadmium sulfide {0001} films with thickness ranging from 1 to 14 Cd–S bilayers are studied using first‐principles calculations method. After structural relaxation, the film composed of 1 Cd–S bilayer is transformed into a CdS monolayer with flat honeycomb structure. Those 2‐ to 5‐bilayer films do not maintain the Wurtzite structure either: the distance between the sulfur and cadmium layers in each bilayer is compressed while the Cd–S bond length be… Show more
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