Electronic Properties of a New Family of Layered Materials from Groups 14-15: First-Principles Simulations


Electronic Properties of a New Family of Layered Materials from Groups 14-15: First-Principles Simulations

Ramzan, M. S.; Bacic, V.; Jing, Y.; Kuc, A.

Variaty of 2D layered materials has gain tremendous focus of materials scientists, physics, chemistry, and other fields of science. This is due to the fact that thin films of layered materials often exhibit superior (for a given application) properties than the parental bulk materials. Thus, in this work, we studied a new family of layered materials with a general composition of XY3 (where X and Y are elements from Group-14 and 15, respectively). Among the proposed materials, 3D bulk structures of layered GeP3 and SnP3 are stable, metallic, and already synthesized in the 1970s. We calculated cleavage energies of mono- and bilayers to be less than 1 J m-2, what indicates possibility of exfoliation from the bulk materials. Many of the investigated monolayers are mechanically and thermally stable. Electronic structure calculations indicate strong interlayer quantum confinement and consequently a metal-to-semiconductor transition when going from bulk to a mono- or bilayer. These electronic properties promise interesting applications in nanoelectronic devices.

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Publ.-Id: 29488