A comprehensive correlated analysis of Ra-Doped (ZnO 2 , ZnO) for optoelectronic applications: a first-principle study.

Autor: Moin M; Department of Physics, University of Engineering and Technology, Lahore, 54890, Pakistan., Anwar AW; Department of Physics, University of Engineering and Technology, Lahore, 54890, Pakistan. abdulwaheedanwar@uet.edu.pk., Ali A; Department of Physics, University of Engineering and Technology, Lahore, 54890, Pakistan., Nabi S; Department of Physics, University of Engineering and Technology, Lahore, 54890, Pakistan., Bashir MZ; Department of Physics, University of Engineering and Technology, Lahore, 54890, Pakistan., Ali S; Department of Physics, University of Engineering and Technology, Lahore, 54890, Pakistan., Bilal S; Department of Physics, University of Engineering and Technology, Lahore, 54890, Pakistan., Haq NU; Department of Physics, Comsats University Lahore, Lahore, 54000, Pakistan.
Jazyk: angličtina
Zdroj: Journal of molecular modeling [J Mol Model] 2023 Jan 19; Vol. 29 (2), pp. 44. Date of Electronic Publication: 2023 Jan 19.
DOI: 10.1007/s00894-022-05425-z
Abstrakt: 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 ZnO 2 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. ZnO 2 has low reflectivity and zero absorption below the electronic band gap as compared to ZnO in a wider spectral range. Our analyses on doped ZnO 2 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, ZnO 2 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 (ZnO 2 and ZnO) materials.
(© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)
Databáze: MEDLINE
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