Tunable structural and electrical properties of zigzag CdS nanotubes: A density functional study

Abstract

We 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.

Visible‐Light‐Driven Photocatalytic Hydrogen Production on Cd0.5Zn0.5S Nanorods with an Apparent Quantum Efficiency Exceeding 80%

“…To date, significant efforts were made to develop 1D nanostructured materials (such as nanotubes, nanorods, and nanowires) in photocatalysis because of their unique geometrical and electronic properties. [ 25–28 ] Previously, we reported that photogenerated electrons and holes could be spatially separated along 1D CdSe nanorods, which significantly enhanced the photocatalytic hydrogen production activities with spatially separated dual cocatalysts. [ 29 ] Similar phenomena was observed in various semiconductors, which demonstrated the advantages of rationally assembling cocatalysts using spatial charge separation properties.…”

Role of Dimensionality for Photocatalytic Water Splitting: CdS Nanotube versus Bulk Structure

“…As a result, electron‐hole recombination process is suppressed . Therefore, significant efforts have been made to design 1D CdS based materials (such as nanotubes, nanorods and nanowires) for photo‐catalytic applications . For example, Bandura et al.…”