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A comprehensive correlated analysis of Ra-Doped (ZnO2, ZnO) for optoelectronic applications: a first-principle study

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Abstract

Context

Zinc oxide (ZnO) exhibits bulk-like behavior and is modified by radium doping to attain favorable electronic properties. The elastic and mechanical response of ZnO2 is much more favorable than ZnO material. The change in thermal expansion, Debye temperature, free energy, entropy, and specific heat leads it to be a good candidate for thermodynamic applications at low and high temperatures. Optical properties like dielectric function, absorption, refraction, reflection, and refractive index obtained after suitable doping transform the material as optically active. ZnO2 has low reflectivity and zero absorption below the electronic band gap as compared to ZnO in a wider spectral range. Our analyses on doped ZnO2 and ZnO make us confident for a wide range of applications in optoelectronic and anti-bacterial treatment in biomedical devices. Especially due to high flexibility and high light transmission, ZnO2 is an excellent applicant for transparent electrodes.

Methods

Density functional theory has been employed in consistency with generalized gradient approximation (GGA) with PBEsol to analyze the structural, electronic, elastic, mechanical, thermodynamic, and optical response of pure and Ra-doped (ZnO2 and ZnO) materials.

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Abbreviations

BS:

Band structure

PDOS:

Partial density of state

CB:

Conduction band

VB:

Valence band

TDOS:

Total density of state

EPDOS:

Elemental partial density of state

DF:

Dielectric function

RI:

Refractive index

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Authors and Affiliations

  1. Department of Physics, University of Engineering and Technology, Lahore, 54890, Pakistan

    Muhammad Moin, Abdul Waheed Anwar, Anwar Ali, Shafqat Nabi, M. Zeeshan Bashir, Shahid Ali & Shahid Bilal

  2. Department of Physics, Comsats University Lahore, Lahore, 54000, Pakistan

    Najam Ul Haq

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  1. Muhammad Moin
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  2. Abdul Waheed Anwar
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Contributions

Muhammad Moin and Dr. Abdul Waheed Anwar researched about the material and worked on this project theoretically. Anwar Ali, Shafqat Nabi, and M. Zeeshan Bashir assisted in graphical representations.

Shahid Ali, Shahid Bilal, and Najam Ul Haq edited the figures and tables of the manuscript.

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Correspondence to Abdul Waheed Anwar.

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Moin, M., Anwar, A.W., Ali, A. et al. A comprehensive correlated analysis of Ra-Doped (ZnO2, ZnO) for optoelectronic applications: a first-principle study. J Mol Model 29, 44 (2023). https://doi.org/10.1007/s00894-022-05425-z

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