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Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: A first-principles study

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dc.contributor.author Kahaly, Mousumi Upadhyay
dc.contributor.author Ghosh, Prasenjit
dc.contributor.author Narasimhan, Shobhana
dc.contributor.author Waghmare, Umesh V
dc.date.accessioned 2012-03-06T05:52:32Z
dc.date.available 2012-03-06T05:52:32Z
dc.date.issued 2008-01-28
dc.identifier 0021-9606 en_US
dc.identifier.citation Journal Of Chemical Physics 128(4), 044718-(1-10) (2008) en_US
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/563
dc.description.abstract We have studied the structural, elastic, and optical properties of selenium nanowires, as well as bulk selenium, by performing first-principles density functional theory calculations. The nanowires are structurally similar to bulk trigonal Se, in that they consist of hexagonal arrays of helices, though there is a slight structural rearrangement in response to the finite size of the nanowires. These small structural changes result in Young's modulus decreasing slightly for progressively thinner nanowires. However, there is a significant effect on electronic structure and optical properties. The thinner the nanowire, the greater the band gap, and the greater the anisotropy in optical conductivity. The latter is due to the effects of finite size being much more marked for the case where the electric field is polarized perpendicular to the helical axis, than in the case where the polarization is parallel to c. For the case of bulk Se, we obtain good agreement with experimental data on the structure, elastic constants, and dielectric function. (C) 2008 American Institute of Physics. en_US
dc.description.uri http://dx.doi.org/10.1063/1.2824969 en_US
dc.language.iso en en_US
dc.publisher American Institute of Physics en_US
dc.rights © 2008 American Institute of Physics en_US
dc.subject Generalized Gradient Approximation en_US
dc.subject Total-Energy Calculations en_US
dc.subject Trigonal Selenium en_US
dc.subject Nanorods en_US
dc.subject Pseudopotentials en_US
dc.subject Conduction en_US
dc.subject Nanotubes en_US
dc.subject Tellurium en_US
dc.subject Algorithm en_US
dc.subject Pressure en_US
dc.title Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: A first-principles study en_US
dc.type Article en_US


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