On the electronic structure of silicene on Ag substrate: strong hybridization effects

TL;DR

This study uses first-principles calculations to analyze the electronic structure of silicene on Ag substrate, revealing strong hybridization effects that influence experimental observations and the material's electronic properties.

Contribution

It provides a detailed analysis of hybridized states in silicene on Ag, distinguishing them from other electronic states and clarifying their role in experimental photoemission data.

Findings

Hybridized states emerge due to strong silicene-Ag interaction.

Hybridized states can be distinguished from Dirac and Ag bands.

Silicene contributes to the Fermi level, affecting STM patterns.

Abstract

The electronic structure of the recently synthesised (3x3) reconstructed silicene on (4x4) Ag(111) is investigated by first-principles calculations. New states emerge due to the strong hybridization between silicene and Ag. Analyzing the nature and composition of these hybridized states, we show that i) it is possible to clearly distinguish them from states coming from the Dirac cone of free-standing silicene or from the sp-bands of bulk Ag and ii) assign their contribution to the description of the linearly dispersing band observed in photoemission. Furthermore, we show that silicene atoms contribute to the Fermi level, which leads to similar STM patterns as observed below or above the Fermi level. Our findings are crucial for the proper interpretation of experimental observations.