Publications by authors named "Md Shahzad Khan"

2 Publications

  • Page 1 of 1

Electronic and optical properties of functionalized zigzag ZnO nanotubes.

J Mol Model 2018 Feb 4;24(2):48. Epub 2018 Feb 4.

College of Science, Physics department, Alfaisal University, Riyadh, 11533, Saudi Arabia.

The present paper reports the analysis of surface decoration on the structural, electronic, and optical properties of (n,0) ZnO nanotubes, performed by means of a density function theory based ab-initio approach. Fe functionalization induced buckling in ZnO nanotubes affects its electronic and optical properties. Increase in Fe functionalization leads to better stability of ZnO nanotube and shows enhanced metallic character. The possibility of its use in optoelectronics has been analyzed in terms of dielectric constant, absorption coefficient, and refractive index. In another observation, the high sensitivity of the HCN molecule for the Fe-incorporated ZnO nanotube suggests it as a potential gas sensor. Graphical abstract HCN-adsorbed Fe-ZnO nanotube, electron difference density, and PDOS analysis of different orbitals.
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http://dx.doi.org/10.1007/s00894-017-3556-9DOI Listing
February 2018

Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis.

J Mol Model 2015 Jul 14;21(7):173. Epub 2015 Jun 14.

Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV-Indian Institute of Information Technology and Management, Gwalior, M.P., 474015, India,

First-principles analysis based on density functional theory was performed to compute the electronic and transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide. A chiral (4,1) carbon nanotube was found to become less metallic as the number of hydrogen cyanide molecules nearby increased. When there were a sufficient number of hydrogen cyanide molecules close to the nanotube, it became semiconducting. This metallic to semiconducting transformation of the nanotube was verified by analyzing its conductance and current as a function of the number of molecules of hydrogen cyanide present. The conductivity of the carbon nanotube was very high when no hydrogen cyanide molecules were present, but decreased considerably when even just a single hydrogen cyanide molecule approached the surface of the nanotube.
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http://dx.doi.org/10.1007/s00894-015-2720-3DOI Listing
July 2015
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