A density functional theory study of electronic and optical properties of armchair and zigzag silicon carbide nanosheets

2025/07/17 by Mohammad Karimi, Ghobad, Karami, Mohammad Azim, Ghalami Bavil Olyaee, Hassan +1
#Armchair and zigzag #DFT #Electronic and optical properties #SiC

paper · doi:10.57647/j.spre.2025.0902.11

Abstract

Using the density functional theory (DFT) based on first principles calculations, the two-dimensional (2D) nanostructure of silicon carbide (SiC) is investigated in this article. The band structure, density of states, and optical properties of 2D armchair (n,n) and zigzag (n,0) nanostructures (n=3,4,5) are calculated. Calculations show that the introduced nanostructures have a direct energy gap of 2.82 electron volts (eV), a valence band edge of nearly -1.38 eV, and a conduction band edge of almost 1.44 eV. Also, the calculations show that in armchair silicon carbide nanosheets (ASiCNSs) (3,3) at the point of 3.55 electron volts, the absorption coefficient is 432466cm-1, which is the highest absorption coefficient among all studied structures in this paper.

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