Exploring semiconductor substrates for Silicene epitaxy

TL;DR

This study uses first-principles DFT calculations to investigate how different semiconductor substrates affect the stability and electronic properties of silicene monolayers, revealing substrate-dependent doping and magnetic behaviors.

Contribution

It provides new insights into substrate effects on silicene epitaxy, highlighting the influence of metal versus non-metal terminations on electronic and magnetic properties.

Findings

Silicene stability depends on substrate termination.

Metal-terminated surfaces induce metallic or magnetic silicene.

Non-metal terminated surfaces cause p-type doping in silicene.

Abstract

We have carried out first-principles based DFT calculation on electronic properties of silicene monolayer on various (111) semi-conducting surfaces. We find that the relative stability and other properties of the silicene overlayer depends sensitively on whether the interacting top layer of the substrate is metal or non-metal terminated. The nature of silicene-monolayer on the metal termi- nated surface can be metallic or even magnetic, depending upon the choice of the substrate. The silicene overlayer undergoes n-type doping on metal terminated surface while it undergoes p-type doping on non metal terminated surfaces of the semiconductor substrates.