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A new layered selenides material; a promising material for optoelectronic properties; probed by DFT
  • sikander Azam,
  • Muhammad Imran,
  • Amin Rahman
sikander Azam
Riphah International University

Corresponding Author:sikander.physicst@gmail.com

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Muhammad Imran
Riphah International University
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Amin Rahman
Riphah International University
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The optical properties, electronic charge density, electronic structure of the new layered selenides materials, BaGdCuSe3, CsUCuSe3, CsZrCuSe3, and CsGdZnSe3 compounds have been calculated by using the full potential and linear augmented plane wave (FP-LAPW) methods as applied in the WIEN2k package, which is based on the density functional theory. The ALnMSe3 compound’s structure of these was (A= Cs, Ba; Ln = Zr, Gd, U; M= Cu, Zn) is composed of ] (n = 1, 2) layers, which might be separated by A atoms. It is to be observed that there is strong hybridization has been observed between the s, p, and d states of Zr, Gd, and Cu atoms. As the charge density contour, around the gadolinium atom, the charge density contours are completely circular, but the Gadolinium “Gd” atom shows an ionic nature. To calculate the refractive index, we used Kramer’s Kronig correlations with the imaginary part. The decrease in the refractive index is due to the lack of probability for direct excitation of the electrons, resulting in a loss of energy. The value of the static refractive index for all reference compounds is about 1.75 ~ 2.25.
02 Feb 2022Submitted to International Journal of Quantum Chemistry
02 Feb 2022Submission Checks Completed
02 Feb 2022Assigned to Editor
22 Feb 2022Reviewer(s) Assigned
22 Feb 2022Review(s) Completed, Editorial Evaluation Pending
22 Feb 2022Editorial Decision: Revise Minor
03 Apr 20221st Revision Received
16 Apr 2022Assigned to Editor
16 Apr 2022Submission Checks Completed
09 May 2022Reviewer(s) Assigned
06 Jul 2022Review(s) Completed, Editorial Evaluation Pending
06 Jul 2022Editorial Decision: Revise Major
23 Jul 20222nd Revision Received
29 Jul 2022Submission Checks Completed
29 Jul 2022Assigned to Editor
29 Jul 2022Reviewer(s) Assigned
17 Aug 2022Review(s) Completed, Editorial Evaluation Pending
05 Oct 2022Editorial Decision: Accept