Thickness-dependent Characteristics and Oxidation of Cadmium (2310.07909v2)

Abstract: In this study, the structural, electronic and vibrational properties of thinnest possible Cadmium crystal are investigated by performing first-principle calculations. Total energy optimization and dynamic stability calculations reveal that the thinnest possible crystal structure is a double-layered structure consisting of alternating layers formed by trigonal arrangements of Cd atoms. Excessive softening of optical phonons occurs as a result of structural relaxation when going from a bulk to a single layer (SL) structure. It is also shown that thinnest structure obtained from bulk Cd crystals maintains its metallic feature despite the dimensional crossover. In addition, it is predicted through calculations that the SL Cd crystal strongly interacts with oxygen and that the oxidized regions even undergo chemical transformation to form the CdO crystal. In the double-layer CdO crystal resulting from the oxidation of individual Cd layers, the layers are connected to each other with strong covalent bonds, and this structure is a semiconductor with a band gap of 2.10 eV. While the robust metallic structure of the thinnest possible Cd crystal provides flexibility in terms of its use in nanoscale applications, on the other hand, the fact that its electronic properties can be changed by oxidation is important for optoelectronic device applications.