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ISSN 2063-5346
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Structural, Electronic and Transport properties of Boron and Nitrogen doped ZigzagSilicon Carbide Nanoribbons (SiCNRs): A first principle study

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Premlata Narwaria, Satyendra Singh Chauhan, A. K. Shrivastava
» doi: 10.31838/ecb/2023.12.Si8.823

Abstract

Zigzag silicon carbide nanoribbons having width of 4 atoms and doped with Boron and Nitrogen atoms have been investigated by utilizing Density Functional Theory (DFT) calculations in order to understand the effect of doping on electronic and transportproperties of nanoribbons. We considered edge and termination sites for doping to explore the effects on the electronic structure of the 4ZSiCNRs. The spin unpolarized calculation reveals that the silicon (Si) replaced by B and carbon replaced by (N) dopants introduced impurity levels in the band gap of ZSiCNRs, which affect their electronic properties. Specifically, our findings revealed that the band gap of ZSiCNR exhibits a transition from semiconductor to metallicstates. The consistency between the density of states (DOS) and transmission spectraresults suggests that both measurements exhibit similar behavior. Edge and termination site doped 4ZSiCNRshows semiconductor to metallic properties that can be useful for applications such as sensing, catalysis, nano interconnect, and nanodevices.

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