Nanocomposites and nanomaterials

DFT study of the interplay between structural and electronic properties of CuInP2S6/CuInP2Se6 heterostructures
Glukhov K.E., Babuka T.Ya., Vysochanskii Yu.M.
Institute for Solid State Physics and Chemistry, Uzhhorod University, Pidgirna Str. 46, 88000 Uzhhorod, Ukraine
E-mail: vysochanskii@gmail.com

Contemporary material science is in continuous searching for new materials with extraordinary or better-then-previous properties. In this connection, heterostructures based on complex but already known compounds are almost an endless source of new perspective functional materials. Layered ferroics of CuInP2S(Se)6 type are ones of such nontrivial semiconducting crystals, which even by their own possess a wide variety of interesting properties, especially those of them, connected with metal sublattices instability making them intriguing for both fundamental science and applications [1-3].
Density functional theory was utilized for the simulation of energy states of electronic subsystems of CuInP2S6/CuInP2Se6 heterostructures with different layers’ thicknesses. Also, the structural relaxation for the considered set of layered heterostructures was conducted. The dependencies of In and Cu atoms' sublattices ordering on the composition of layers and their number have been observed. Following our modeling’s findings, the polarization switching conditions in such heterostructures are drastically but predictably affected by their morphology and thus, these materials could be used to production of new functional materials for modern electronics.

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