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Shenzhen Institute of Quantum Science and Engineering (SIQSE), Southern University of Science and Technology, Shenzhen, P. R. China

International Quantum Academy (SIQA), and Shenzhen Branch, Hefei National Laboratory, Futian District, Shenzhen, P. R. China

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https://doi.org/10.1142/S0217979224504332Cited by:0 (Source: Crossref)

Abstract

In this paper, using density functional theory (DFT), we present a systematic computational investigation on ZrCl₄ in respect of electronic, structural, optical, mechanical properties, which is of great interest in semiconductor physics. Our results show that the metal tetrachloride is a mechanically stable semiconductor with a wide indirect bandgap of $E_{g}^{HSE 03} = 4.82$ $E_{g}^{HSE 03} = 4.82$ eV ( $E_{g}^{GGA} = 3.56$ $E_{g}^{GGA} = 3.56$ eV). ZrCl₄ could behave as a brittle material and could be covalent. According to our optical data, a reflectivity of 27.6% could suggest a good material absorption characteristic on the studied material, with a high absorption coefficient of up to $1.61 \times 1 0^{5}$ $1.61 \times 1 0^{5}$ cm $^{- 1}$ $^{- 1}$ . On the partial density of states plot, the hybridization of electron orbitals between Cl 3p⁵ states in the valence band and transition Zr 4d² states in the conduction band is also observed. Our findings advance the fundamental understanding of ZrCl₄ material and provide important insights in electronic/optoelectronic applications.

Keywords:

PACS: 62.20.−x, 74.25.Jb, 78.20.Ci

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Vol. 38, No. 32

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History

Received 6 July 2023

Revised 29 August 2023

Accepted 2 October 2023

Published: 27 January 2024

Keywords

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Computational preductions of ZrCl4 with density functional theory

What is it about?

In summary, we have presented the results of Density Functional Theory (DFT) calculations to investigate the stability, structural, electronic, optical, and mechanical properties of ZrCl4. We managed to publish this paper start of the year!

Why is it important?

The bandstructure, optical spectra and elastic constants at non-local HSE03 level provide an accurate estimates on the nature and the value of the main bandgap, absorption maxima, and other mechanical properties in “selected” exchange-correlation functionals. Meanwhile, the electronic bandstructure and its bandgap energy is corrected with this non-local functional. We demonstrated that the calculations give useful information to understand the origin of other theoretically observed optical absorption, (both real and imaginary) dielectric constants, elastic moduli, etc.

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Geoffrey Tse