Sustained ferromagnetism induced by H-vacancies in graphane

TL;DR

This study explores how hydrogen vacancies in graphane induce stable ferromagnetism, with the magnetic properties strongly influenced by defect concentration, distribution, and hybridization type, potentially enabling room-temperature magnetic applications.

Contribution

It reveals that H-vacancies can induce sustained ferromagnetism in graphane, highlighting the importance of defect placement and hybridization in tuning magnetic properties.

Findings

H-vacancies induce ferromagnetism in graphane.

Ferromagnetism persists at room temperature with limited defect concentration.

Hybridization type significantly affects the bandgap size.

Abstract

The electronic and magnetic properties of graphane with H-vacancies are investigated with the help of quantum-chemistry methods. The hybridization of the edges is found to be absolutely crucial in defining the size of the bandgap, which is increased from 3.04 eV to 7.51 eV when the hybridization is changed from the sp^2 to the sp^3 type. The H-vacancy defects also influence the size of the gap depending on the number of defects and their distribution between the two sides of the graphane plane. Further, the H-vacancy defects induced on one side of the graphane plane and placed on the neighboring carbon atoms are found to be the source of ferromagnetism which is distinguished by the high stability of the state with a large spin number in comparison to that of the singlet state and is expected to persist even at room temperatures. However, the ferromagnetic ordering of the spins is obtained to be limited by the concentration of H-vacancy defects and ordering would be preserved if number of defects do not exceed eight.