Chemical functionalization, electronic and dielectric properties of hybrid organic-tin layers

TL;DR

This study uses first-principles calculations to explore how organic ligands modify the electronic and dielectric properties of stanene, revealing potential for designing functionalized 2D materials with tunable band gaps.

Contribution

It provides a detailed theoretical analysis of ligand-induced band gap opening and dielectric anisotropy in stanene, advancing the understanding of functionalization effects.

Findings

Ligands chemisorb on stanene and can open a band gap.

Dielectric properties of stanene are highly anisotropic.

Finite band gaps suggest potential for electronic applications.

Abstract

Band gap tuning and dielectric properties of small organic ligands adsorbed on tin monolayers (stanene) have been investigated using first-principles calculations. Charge density analysis using density-functional theory shows that the ligands are chemisorbed on stanene and some of the groups can open a band gap in the originally metallic statene. Furthermore many-body GW calculations demonstrate that the dielectric properties of bare and ligand adsorbed stanene have a large anisotropy. Our findings of a finite gap opens a path for rational theoretical design of functionalized two-dimensional stanene.