The exchange-correlation potential correction to the vacuum potential barrier of graphene edge

TL;DR

This study examines how exchange-correlation potential corrections affect the vacuum potential barriers of different graphene edges, revealing significant effects for edges with high electronegativity, especially oxygen-terminated edges.

Contribution

It provides new insights into the impact of exchange-correlation potential corrections on the vacuum potential barriers of various graphene edge terminations.

Findings

Exchange-correlation correction significantly lowers the work function of O-terminated edges.

H and OH terminated edges show negligible change in work function.

The correction reduces the local work function by over 1 eV for oxygen-terminated edges.

Abstract

We investigated the vacuum potential barriers of various graphene edges terminated with hydrogen, oxygen, hydroxyl group and ether group respectively. It is found that the exchange-correlation potential correction is significant to the edge structures with electronegativity higher than carbon. The correction leads to the local work function decreased by more than 1. eV for the O terminated edge, while the local work function of H and OH terminated edges remain unchanged.