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Exploration of Electronic Structure and Optical Properties Hafnium (IV) Oxide and Its 12% Si, Ge and Sn with Material Data Analysis by Computational Methods

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The Fourth Industrial Revolution and Beyond

Part of the book series: Lecture Notes in Electrical Engineering ((LNEE,volume 980))

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Abstract

This research work conveys the computational analysis of hafnium (IV) oxide and its doped crystal by Si, Ge and Sn replacing on the oxygen atom in HfO2, as hafnium (IV) oxide has been used in power-electronics devices of MOSFETs and electronics as RRAM due to wide band gap which makes a vast problems creating high resistances. Regarding this case, the hafnium (IV) oxide has selected inputs how the band gap has decreased later than do** by the large surface area atoms, such as Si, Ge and Sn. The first principle method in view of density functional theory (DFT) expresses the structural geometry, electronic structure and optical properties utilizing conformist calculations pertaining to HfO2 executing the computational avenue of the CASTAP regulation from material studio 8.0. The band gap was found in 4.340 eV, 2.033 eV, 1.686 eV and 3.210 eV for HfO2, Hf0.88Si0.12O2 Hf0.88Ge0.12O2 and Hf0.88Sn0.12O2 crystals through the Generalized Gradient Approximation (GGA) with Perdew Burke Ernzerhof (PBE), and the DFT and PDOS were simulated for evaluating the nature of 6s2, 5p6, 4f14, 5d2 orbital for a Hf atom, 3s2, 2p6 orbital for Si atom, 4s2,3p6, 3d10 orbital for Ge atom, 4d10, 5s2, 5p2 for Sn atom, 2s and 2p orbital for O atom of Hf0.88Ge0.12O2 and Hf0.88Sn0.12O2 crystals. The optical properties, for instance, absorption, reflection, refractive index, conductivity, dielectric function and loss function, were calculated.

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Author information

Authors and Affiliations

  1. Department of Electrical and Electronics Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, Bangladesh

    Unesco Chakma, Tomal Hossain & Md. Hazrat Ali

  2. Laboratory of Computational Research for Drug Design and Material Science, Department of Chemistry, European University of Bangladesh, Gabtoli, Dhaka, 1216, Bangladesh

    Unesco Chakma, Ajoy Kumer & Md. Monsur Alam

  3. Department of Chemistry, Bangladesh University of Engineering Technology, Dhaka, 1000, Bangladesh

    Ajoy Kumer

  4. Center for Research Reactor, Bangladesh Atomic Energy Commission, Dhaka, Bangladesh

    Md. Sayed Hossain

  5. Department of Civil Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, Bangladesh

    Md. Monsur Alam, Nusrat Jahan Khandakar & Md. Shariful Islam

  6. Department of Computer Science and Engineering (Division of ICT), European University of Bangladesh, Gabtoli, Dhaka, 1216, Bangladesh

    Rubel Shaikh

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  1. Unesco Chakma
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  2. Ajoy Kumer
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  7. Md. Shariful Islam
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  9. Md. Hazrat Ali
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Correspondence to Ajoy Kumer .

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Editors and Affiliations

  1. Department of Computer Science and Engineering, University Grants Commission of Banglade, Dhaka, Bangladesh

    Md. Sazzad Hossain

  2. Department of Electrical and Electronic Engineering, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh

    Satya Prasad Majumder

  3. School of Computing, Engineering, and Intelligent Systems, University of Ulster, Londonderry, UK

    Nazmul Siddique

  4. Department of Computer Science and Engineering, University of Chittagong, Chittagong, Bangladesh

    Md. Shahadat Hossain

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Chakma, U. et al. (2023). Exploration of Electronic Structure and Optical Properties Hafnium (IV) Oxide and Its 12% Si, Ge and Sn with Material Data Analysis by Computational Methods. In: Hossain, M.S., Majumder, S.P., Siddique, N., Hossain, M.S. (eds) The Fourth Industrial Revolution and Beyond. Lecture Notes in Electrical Engineering, vol 980. Springer, Singapore. https://doi.org/10.1007/978-981-19-8032-9_18

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  • DOI: https://doi.org/10.1007/978-981-19-8032-9_18

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  • Online ISBN: 978-981-19-8032-9

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