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Combined effect of Stone–Wales defects and titanium doping on electronic properties of a silicon carbide monolayer: DFT

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Abstract

First-principles calculations within the density functional theory (DFT) were employed to study the effect of Stone–Wales defects and doping of a single titanium atom on the electronic properties of a two-dimensional hexagonal silicon carbide monolayer. The effect of Stone–Wales defects, as well as titanium doping, was investigated individually and jointly. Our results show that the electronic properties of the silicon carbide monolayer can be engineered by applying the two defects individually. While the Stone–Wales defect can reduce the band gap by about 50%, the doping effect on the band gap crucially depends on the replaced atom in the host structure. In other words, when the carbon atom was replaced by the titanium atom, it is found that the band gap can be narrowed down by about 78%. However, the obtained band gap values were reduced by 30% upon replacing the silicon atom with the titanium atom. Furthermore, the combination of Stone–Wales defects and titanium doping significantly impacts the electronic properties of silicon carbide monolayer. This impact depends on the substituted atom and its location in the host structure. Interestingly, at specific sites, the combined effect can narrow down the band gap of the silicon carbide by about 95%.

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  1. Department of Physics, Al Al-Bayt University, Al-Mafraq, 130040, Jordan

    Jamal A. Talla & Mohammad A. Salem

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  1. Jamal A. Talla
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Talla, J.A., Salem, M.A. Combined effect of Stone–Wales defects and titanium doping on electronic properties of a silicon carbide monolayer: DFT. J Comput Electron 22, 68–79 (2023). https://doi.org/10.1007/s10825-022-01952-3

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