Abstract
AbstractWe report structural and electrical properties such as wall thickness, binding energy, curvature energy, band‐gap energy, work function etc. of various zigzag CdS nanotubes within the framework of density functional theory. Binding energy calculation reveals that all the nanotubes studied here are stable and they follow classical elasticity law. The wall thickness, band‐gap, and work function of the tubes are found to decrease with increasing tube diameter. Quantitatively, the band‐gap may be tuned from 1.711 to 2.162 eV and from 0.871 to 1.291 eV, respectively, while the work function may be varied from 6.081 to 6.239 eV and from 4.679 to 4.911 eV, respectively, by changing parameters such as diameter and atomic arrangement of the tubes. The results may be useful in designing various nanoscale devices.
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