RECONSTRUCTION AND PHYSICAL PROPERTIES OF MONOVANCACIES IN GRAPHENE NANORIBBONS

Mehmet Ali BAYKAL; Savaş BERBER

Makale detayları

RECONSTRUCTION AND PHYSICAL PROPERTIES OF MONOVANCACIES IN GRAPHENE NANORIBBONS

Yazarlar:

Mehmet Ali BAYKAL | Savaş BERBER

Yayıncı:

Fevzullah TEMURTAŞ

Dergi:

Electronic Letters on Science and Engineering 2016 Vol.12 Issue 2, pp.4-4

Belge Tipi:

Makale

Yayın Tarihi:

7/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000407282

pISSN:

1305-8614

Özet:

 

We have investigated the reconstruction, electronic and magnetic properties of
 graphene nanoribbons using density functional theory structure optimization and electronic
 structure calculations. In order to obtain proper edge states and their spin polarizations, we
 generate wide enough edge hydrogenated graphene nanoribbons that have not only mostly
 considered armchair and zigzag geometries both also other chiralities. First, the reconstruction of
 monovacancies in graphene nanoribbons are investigated by directed structure optimizations to
 obtain all possible reconstruction geometries that differ by the orientation of the new bonds that
 are formed during the self-healing of the defect. We find that the reconstruction requires large
 structural changes to accommodate the strain of the self-healing, and the straight forward
 structure optimizations that start from an ideal vacancy often fails to find possible reconstructed
 atomic structures. The reconstruction energies are closely related to the orientation of the new
 bond and thus to the chirality of the nanoribbon. Since the reconstruction still leaves an
 unsaturated bond, there is a spin polarization at the vacancy site. The magnetic ordering of this
 localized spin with the spins at the edges is searched by constraining initial spins in our selfconsistent
 calculations. The total energy of the ferromagnetically and antiferromagnetically
 coupled edges and the vacancy is compared to obtain energetically most stable magnetic
 structure for each chirality and the vacancy orientation. We find that the magnetic ordering to
 depend on the chirality and the nanoribbons prefer to have antiferromagnetic coupling between
 the spin polarized regions.

Makale detayları

RECONSTRUCTION AND PHYSICAL PROPERTIES OF MONOVANCACIES IN GRAPHENE NANORIBBONS

Yazarlar: Mehmet Ali BAYKAL | Savaş BERBER

Yayıncı: Fevzullah TEMURTAŞ

Dergi: Electronic Letters on Science and Engineering 2016 Vol.12 Issue 2, pp.4-4

Belge Tipi: Makale

Yayın Tarihi: 7/2016

Belge Dili: Türkçe

Document ID (Org No.): 2000407282

pISSN: 1305-8614

Sayı

Yazarlar:

Mehmet Ali BAYKAL | Savaş BERBER

Yayıncı:

Fevzullah TEMURTAŞ

Dergi:

Electronic Letters on Science and Engineering 2016 Vol.12 Issue 2, pp.4-4

Belge Tipi:

Makale

Yayın Tarihi:

7/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000407282

pISSN:

1305-8614