Density functional investigations of defect induced mid-gap states in graphane

TL;DR

This study uses density functional theory to investigate how vacancy defects in graphane create mid-gap states and magnetic moments, revealing the sensitivity of electronic properties to defect configurations.

Contribution

It provides new insights into defect-induced electronic and magnetic properties of graphane through ab initio calculations.

Findings

Vacancies induce mid-gap states and modify the band gap.

The placement and number of states depend on vacancy distance.

Vacancies often induce local magnetic moments.

Abstract

We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) with single and double vacancy defects. Our analysis of the density of states reveal that such vacancies induce the mid gap states and modify the band gap. The induced states are due to the unpaired electrons on carbon atoms. Interestingly the placement and the number of such states is found to be sensitive to the distance between the vacancies. Furthermore we also found that in most of the cases the vacancies induce a local magnetic moment.