Phonons in Stabilized B or N doped graphene

POSTER

Abstract

Based on \textit{Ab-initio} density functional perturbation theory, we have investigated various doped B and N based graphene sheets by raising their concentrations upto 50{\%} of the host carbon. Although the doped structures seem to stabilize in 2-D configurations, but the resulting Phonon frequencies do not confirm the stability as the transverse modes above critical concentrations of B and N tend to result in negative eigenvalues. This essentially requires strained 2-D sheets when doped above such critical concentrations. We find the results of phonons and thermodynamics very interesting and attempt to report these in strained lattices. The motivation to do such a calculation results from our primary goal to address the issue of heat dissipation rate in the devices based on designable electronic and optical properties of such doped graphene reported already.

Authors

  • Girija Dubey

    • York College-CUNY, NY11451
  • Sarita Mann

    • Department of Physics, Panjab University, Chandigrah 160014, India
  • Pooja Rani

    • Department of Physics, Panjab University, Chandigrah 160014, India
  • Vijay Jindal

    • Department of Physics, Panjab University, Chandigrah 160014, India