First-principles study of defects and adatoms in silicon carbide honeycomb structures

2010/02/24 by E. Bekaroglu, M. Topsakal, Mehmet Topsakal +4
Engineering · Materials Science · Physics and Astronomy · #Advanced ceramic materials synthesis #Composite material #Engineering #Engineering physics #Honeycomb #Materials science #Nanotechnology #Optoelectronics #Semiconductor materials and devices #Silicon #Silicon Carbide Semiconductor Technologies #Silicon carbide #cond-mat.dis-nn #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.81.075433

published as Phys. Rev. B 81, 075433 (2010) · please see published version. http://prb.aps.org/abstract/PRB/v81/i7/e075433

openalex publication_date 2010/02/24 · arxiv created 2010/03/05 · arxiv updated 2010/03/05 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

We present a study of mechanical, electronic and magnetic properties of two-dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi-one-dimensional (quasi-1D) armchair nanoribbons using first-principles plane-wave method. In order to reveal dimensionality effects, a brief study of three-dimensional (3D) bulk and 1D atomic chain of SiC are also included. Calculated bond-lengths, cohesive energies, charge transfers and band gaps display a clear dimensionality effect. The stability analysis based on the calculation of phonon frequencies indicates that 2D SiC monolayer is stable in planar geometry. We found that 2D SiC monolayer in honeycomb structure and its bare and hydrogen passivated nanoribbons are ionic, nonmagnetic, wide band gap semiconductors. The band gap is further increased upon self-energy corrections. The mechanical properties are investigated using the strain energy calculations. The effect of various vacancy defects, adatoms, and substitutional impurities on electronic and magnetic properties in 2D SiC monolayer and in its armchair nanoribbons is also investigated. Some of these vacancy defects and impurities, which are found to influence physical properties and attain magnetic moments, can be used to functionalize SiC honeycomb structures.

Citations

• Defect-induced magnetism in graphene
• Projector augmented-wave method
• Selective epitaxial growth of graphene on SiC
• Ab-initioElectron Transport Calculations of Carbon Based String Structures
• Electric Field Effect in Atomically Thin Carbon Films
• Ab initiomolecular dynamics for liquid metals
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Efficient index handling of multidimensional periodic boundary conditions
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Cited by

• First-principles studies of effects of layer stacking, opposite atoms, and stacking order on two-photon absorption of two-dimensional layered silicon carbide