Tailoring electronic properties of multilayer phosphorene by siliconization

TL;DR

This study uses first-principles calculations to show that silicon interaction with multilayer phosphorene creates stable 2D SiP compounds with tunable electronic properties, reducing thickness dependence and enabling tailored semiconducting materials.

Contribution

It introduces a novel siliconization approach to modify multilayer phosphorene, resulting in stable 2D SiP compounds with controllable electronic properties and reduced thickness sensitivity.

Findings

Siliconization forms stable 2D SiP and SiP₂ compounds.

Electronic properties can be tuned by thickness and stacking.

Central layers dominate the overall electronic behavior.

Abstract

Controlling a thickness dependence of electronic properties for two-dimensional (2d) materials is among primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si interaction with multilayer phosphorene (2d-P) can result in the formation of highly stable 2d-SiP and 2d-SiP$_2$ compounds with a weak interlayer interaction. Our analysis demonstrates that these systems are semiconductors with band gap energies that can be governed by varying the thickness and stacking order. Specifically, siliconization of phosphorene allows to design 2d-SiP$_x$ materials with significantly weaker thickness dependence of electronic properties than that in 2d-P and to develop ways for their tailoring. We also reveal the spatial dependence of electronic properties for 2d-SiP$_x$ highlighting difference in effective band gaps for different layers. Particularly, our results show that central layers in the multilayer 2d systems determine overall electronic properties, while the role of the outermost layers is noticeably smaller.