Electronic properties of a new family of Group 14-15 2D layered materials from first principles*

The prompt and successful research on graphene and transition metal dichalcogenides (TMDCs) such as MoS₂, MoSe₂, WS₂ etc., encourages materials research community to discover new systems with finite band gaps and interesting electronic properties for various applications. The knowledge of broad spectrum of these layered materials will enable scientists to further engineer their properties on demand, opening the enormous prospects for their application in electronics, photonics and other applications. In the present work motivated by work of Jing et al¹, using density functional theory approach, we investigated structures, stability and electronic properties of Group 14-15 compounds. We found that these materials show strong interlayer quantum confinement effect, resulting is semiconductor-metal transition when increasing the number of layers from 1 layer up to multilayers and bulk systems. Cleavage energies show possibility of mechanical exfoliation of these materials. These electronic properties offer possibility of single-materials nanodevices.
KEYWORDS: 2D layered materials, density functional theory,
(1) Jing, Y.; Ma, Y.; Li, Y.; Heine, T. Nano Lett. 2017, 17 (3), 1833–1838.