Loading [MathJax]/jax/output/CommonHTML/jax.js
World Scientific
Skip main navigation

Cookies Notification

We use cookies on this site to enhance your user experience. By continuing to browse the site, you consent to the use of our cookies. Learn More
×

System Upgrade on Tue, May 28th, 2024 at 2am (EDT)

Existing users will be able to log into the site and access content. However, E-commerce and registration of new users may not be available for up to 12 hours.
For online purchase, please visit us again. Contact us at customercare@wspc.com for any enquiries.

A first principles insight on structural, electronic, optical and mechanical properties of ZrCl4

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

    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 EHSE03g=4.82eV (EGGAg=3.56eV). 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 1.61×105cm1. 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.

    PACS: 62.20.−x, 74.25.Jb, 78.20.Ci
    You currently do not have access to the full text article.

    Recommend the journal to your library today!