A multiscale study of electronic structure and quantum transport in $C_{6n^2}H_{6n}$-based graphene quantum dots

Details A multiscale study of electronic structure and quantum transport in $C_{6n^2}H_{6n}$-based graphene quantum dots A multiscale study of electronic structure and quantum transport in $C_{6n^2}H_{6n}$-based graphene quantum dots

2009-05-19

arxiv.org/abs/0905.3122v3

J. Phys.: Condens. Matter 22, 095504 (2010)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

9 pages, 9 figures, accepted at J. Phys.: Condens. Matter

Scientific paper

10.1088/0953-8984/22/9/095504

We implement a bottom-up multiscale approach for the modeling of defect localization in $C_{6n^2}H_{6n}$ islands, i.e. graphene quantum dots with a hexagonal symmetry, by means of density functional and semiempirical approaches. Using the \textit{ab initio} calculations as a reference, we recognize the theoretical framework under which semiempirical methods describe adequately the electronic structure of the studied systems and thereon proceed to the calculation of quantum transport within the non-equilibrium Green's function formalism. The computational data reveal an impurity-like behavior of vacancies in these clusters and evidence the role of parameterization even within the same semiempirical context. In terms of conduction, failure to capture the proper chemical aspects in the presence of generic local alterations of the ideal atomic structure results in an improper description of the transport features. As an example, we show wavefunction localization phenomena induced by the presence of vacancies and discuss the importance of their modeling for the conduction characteristics of the studied structures.

Affiliated with

Also associated with

No associations

Rating

A multiscale study of electronic structure and quantum transport in $C_{6n^2}H_{6n}$-based graphene quantum dots does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with A multiscale study of electronic structure and quantum transport in $C_{6n^2}H_{6n}$-based graphene quantum dots, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A multiscale study of electronic structure and quantum transport in $C_{6n^2}H_{6n}$-based graphene quantum dots will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-700113