Coverage dependence of the 1-propanol adsorption on the Si(001) surface and fragmentation dynamics

TL;DR

This study investigates how 1-propanol molecules adsorb and fragment on the Si(001) surface, revealing coverage-dependent changes in electronic properties and surface reconstruction through first-principles calculations.

Contribution

It provides a detailed first-principles analysis of the adsorption, fragmentation, and electronic structure changes of 1-propanol on Si(001), highlighting coverage effects.

Findings

Band gap increases with coverage

Adsorption involves initial dative bonding followed by O-H bond cleavage

Surface reconstruction occurs upon adsorption

Abstract

The geometric, electronic, energetic, and dynamic properties of 1-propanol adsorbed on the Si(001)-2x1 surface are studied from first principles by use of a slab approach. The 1-propanol molecule initially interacts with the Si surface through formation of a dative bond, subsequently the physisorbed 1-propanol molecule reacts with the surface by cleavage of the O-H bond, and the Si(001)-2x1 surface undergoes further reconstruction as a result of the adsorption of the organic species. The band structure and density of states (DOS) are first analyzed for this system. The band gap of the Si/1-propanol film increases as the coverage level is enhanced. Good agreement is found with available experimental data.