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DFT studies of the structural, electronic and optical properties of armchair CaONT, Oxygen incorporated CaO2NT and CaO3NT and zigzag SWCaONT for Optoelectronics Applications

Yahaya Saadu Itas, Abdussalam Balarabe Suleiman, Chifu E. Ndikilar, Razif Razali

Abstract


In this research, the structural, electronic and optical properties of the nanotubes of CaO, CaO2 and CaO3 were studied using the DFT quantum computational approach. Although studies of electronic and optical properties were done for 2D CaO nano sheets with oxygen incorporation, there are no available data to show similar studies on the nanotubes forms of this metal oxide. This research therefore tried to explore more about the structural, electronic and optical behaviors of CaO, CaO2 and CaO3 in nanotube form. The calculated electronic bands structures and density of states for all the three systems were calculated with quantum ESPRESSO codes within DFT. The results predicted metallic property for armchair SWCaONT, SWCaO2NT and SWCaO3NT. A direct semiconducting behavior was observed for zigzag SWCaONT. The band gap of ZCaONT is reported to look similar to band gap of SWMgONT with 1.2 eV. Absorption by SWCaONT, SWCaO2NT and SWCaO3NT in the infra-red region revealed their potential as high precision thermo switch sensors while absorption by ZSWCaONT from far visible to near ultraviolet revealed it optical application for UV-Vis such as phototheraphy. Higher refractive index is reported for SWCaO2NT which showed higher peak at 5.2 in the infra-red region, in the case of ZSWCaONT, lower refractions are recorded compared to other nanotubes. 


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References


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DOI: https://doi.org/10.37628/ijccm.v8i2.944

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