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Structural, electronic and dielectric properties of Tellurium 1-D nanostructures : a DFT study

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Abstract

The size- and diameter-dependent structural, electronic and dielectric properties of tellurium 1-D nanowire (Te-NW) and tellurium nanotubes (Te-NTs) with trigonal and hexagonal cross sections have been calculated using density functional theory . The nanostructures having trigonal cross sections are progressively more stable than hexagonal Te-NTs with decreasing binding energy. We further find that bandgap of trigonal cross section is larger as compare to the hexagonal one. Dielectric properties of these materials are strongly dependent on the direction of polarization of the incident light. The peaks in absorption spectrum come from the transition between the conduction and valence band states. The real part of dielectric function reveals the existence of plasma frequency which indicates that the materials are behaving like dielectric ones in the parallel polarization direction. It is anticipated that these results may point towards new possibilities in the development of optoelectronic devices.

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Acknowledgements

The authors gratefully acknowledge UGC for providing the computational HPC facility in the Department of Physics, HPU Summer Hill shimla through FIST grant.

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  1. Department of Physics, Himachal Pradesh University, Shimla, 171 005, India

    Tamanna Sharma, Rajesh Thakur & Raman Sharma

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  1. Tamanna Sharma
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Correspondence to Tamanna Sharma.

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Sharma, T., Thakur, R. & Sharma, R. Structural, electronic and dielectric properties of Tellurium 1-D nanostructures : a DFT study. Appl. Phys. A 128, 41 (2022). https://doi.org/10.1007/s00339-021-05183-4

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