Ab’initio studies of the structural and electronic properties for single-walled armchair MgONT, SiCNTs and ZnONTs for next generations’ optoelectronics: Ab’initio studies of the structural and electronic properties for single-walled armchair magnesium oxide nanotubes, silicon carbide nanotubes and zinc oxide nanotubes for next generations’ optoelectronics

Yahaya Saadu Itas; Abdussalam Balarabe  Suleiman; Aminu Shehu Yamusa; Razif Razali; Amina Mohammad Danmadami

doi:10.54117/gjpas.v1i2.42

Authors

Yahaya Saadu Itas Department of Physics, Bauchi State University Gadau, Gadau, Bauchi, Nigeria.
Abdussalam Balarabe Suleiman Department of Physics, Federal University, Dutse, Nigeria.
Aminu Shehu Yamusa Department of Physics, Federal College of Education, Zaria, Nigeria.
Razif Razali Department of Physics, Faculty of Science, Universiti Teknologi, Malaysia.
Amina Mohammad Danmadami Department of Physics, Bauchi State University Gadau, Gadau, Bauchi, Nigeria.

DOI:

https://doi.org/10.54117/gjpas.v1i2.42

Keywords:

Magnesium oxide nanotubes, DFT ab initio, zinc oxide nanotubes, sustainability science, silicon carbide nanotubes

Abstract

Due to greater demand to use 1D semiconducting chips to replace semiconductors made from bulk structures We studied the structural and electronic properties of free (7, 0) metallic oxides and non-metallic carbide nanotubes. SWMgONT, SWZnONT and SWSiCNT were chosen as the representative model. All the quantum simulation studies were done within DFT ab’initio implemented in quantum ESPRESSO. Results obtained for structural properties revealed that the most stable bond lengths of MgONT, ZnONT and SiCNT are 1.80 Å, 1.82 Å and 1.42 Å respectively. The results obtained revealed 2.8 eV band gap for SWMgONT, 0.5 eV for SWZnONT and 0.8 eV for SWSiCNT respectively. Furthermore SWMgONT and SWZnONT are regarded as direct band gap semiconductors while SWSiCNT is regarded as an indirect semiconductor with narrow band gap. The narrow band gap of all the three systems obtained demonstrates their potential in the optoelectronic application in the next generations’ sustainability science and technology. Recent studies showed that explorations were conducted on oxide nanotubes such SiO2NT, however to the best of our knowledge, studies of the oxide nanotubes of Mg, Zn and Si have not been reported, hence few literature are available.

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