Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption

TL;DR

This study investigates how small organic molecules adsorbed on silicene can significantly enhance its electronic properties, including tunable band gaps and high electron mobility, with implications for energy storage and electronic devices.

Contribution

It provides the first detailed DFT-D analysis of organic molecule adsorption on silicene, revealing tunable band gaps and the effects of Li doping for potential device applications.

Findings

Adsorption energies range from -0.11 eV to -0.95 eV, higher than on graphene.

Band gaps vary from 0.006 eV to 0.35 eV depending on the molecule.

Li doping affects adsorption energy and electronic properties.

Abstract

Adsorption of eight organic molecules (acetone, acetonitrile, ammonia, benzene, methane, methanol, ethanol, and toluene) onto silicene has been investigated using van der Waals density functional theory calculations (DFT-D). The calculated values of the adsorption energies vary from $-0.11$ eV to $-0.95$ eV. Quantitatively, these values are higher than the corresponding adsorption energies of the molecules adsorbed on graphene. In addition, electronic structure calculations have been performed. The obtained values of the band gap range from 0.006 eV to 0.35 eV for acetonitrile to acetone, respectively. Furthermore, the effective mass of the electron is estimated and found to be comparatively small, which is expected to result in high electron mobility. In addition, we study the effect of Li atoms doped in pristine and acetone adsorbed silicene. In particular, we focus on the variation of the adsorption energy with respect to the number of Li atoms in the systems. Our results suggest new approaches for the use of silicene molecular-based energy storage and conversion as well as electronic devices.