A Saw-tooth Scaling of Work Function in Hydrogenated Graphene

TL;DR

This study uses density functional theory to explore how hydrogen atom placement and H/C ratios influence the work function of hydrogenated graphene, revealing a saw-tooth pattern dependent on the ratio.

Contribution

It introduces a theoretical analysis of work function scaling in hydrogenated graphene, highlighting the saw-tooth pattern related to H/C ratios and hydrogen atom distribution.

Findings

Work function depends on hydrogen atom positions and H/C ratios.

A saw-tooth pattern of work function variation with H/C ratio.

Dipole effects influence work function when hydrogen distribution is asymmetric.

Abstract

The saw-tooth scaling investigations of work functions (WF) in hydrogenated graphene are theoretically performed by density functional theory. The positions of hydrogen atoms and the H/C ratios affect WF. With the comparison of different graphene structures by adsorbed two hydrogen atoms, WF is larger with less negative charges of the graphene. With different H/C ratios, WF is controlled by two parts: the graphene surface and hydrogen groups. When the ratio is smaller than 0.5, the work func-tion is more dependent on the Mulliken charge of graphene. With more hydrogen atoms, the surface of graphene is more negative, resulting in a smaller work function. When the ratio is larger than 0.5, the effect of hydrogen groups cannot be ignored. When two sides of graphene have different numbers of hy-drogen atoms, a dipole exists, making the movement of electron from Fermi level to vacuum level more difficult, thus WF is larger than that with the same hydrogen atoms of each side. Therefore the scaling of work function acts like a saw-tooth dependent on H/C ratio.