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First-Principle Molecular Dynamics Simulation of Terahertz Absorptive Hydrogenated TiO2 Nanoparticles

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Advanced Materials for Future Terahertz Devices, Circuits and Systems

Part of the book series: Lecture Notes in Electrical Engineering ((LNEE,volume 727))

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Abstract

Recently, terahertz (THz) materials are emerging as new promising material owing to its excellent electromagnetic response in the THz frequency range. While naturally occurring materials hardly respond to THz radiation, extensive research efforts have been dedicated to develop artificial absorbers in the THz region. Various encouraging new materials are being developed day to day having unique electromagnetic properties. TiO2 is one of that materials which engrossed extensive attention in the field of terahertz absorbing materials research. It has attracted significant importance because of its wide band gap, high permittivity as well as low dielectric loss characteristics. It has been reported that hydrogenated TiO2 nanoparticles can absorb 0.6–2.5 THz radiation and is very useful for THz optoelectronics like waveguides, filters, metamaterials, etc. This chapter with the help of density functional theory demonstrates effects of hydrogenation on properties of rutile titanium dioxide (TiO2) that shows significant improvement in absorption towards THz spectral range.

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  1. National Institute of Science and Technology, Palur Hills, Berhampur, Odisha, 761008, India

    S. Mahata & S. S. Mahato

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  1. Department of Electronics and Communication Engineering, Cooch Behar Government Engineering College, Cooch Behar, India

    Aritra Acharyya

  2. Department of Electronics and Communication Engineering, Cooch Behar Government Engineering College, Cooch Behar, India

    Palash Das

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Mahata, S., Mahato, S.S. (2021). First-Principle Molecular Dynamics Simulation of Terahertz Absorptive Hydrogenated TiO2 Nanoparticles. In: Acharyya, A., Das, P. (eds) Advanced Materials for Future Terahertz Devices, Circuits and Systems. Lecture Notes in Electrical Engineering, vol 727. Springer, Singapore. https://doi.org/10.1007/978-981-33-4489-1_8

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