Electronic and optical properties of ZnCl4H2Me2biim Polymeric Complexes (DFT study)

Pakizeh, Esmaeil

Volume 1, Issue 1 ( 1(1) 2023) JGP 2023, 1(1): 6-10 | Back to browse issues page

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Pakizeh E. (2023). Electronic and optical properties of ZnCl4H2Me2biim Polymeric Complexes (DFT study). JGP. 1(1), 6-10.
URL: http://jgp.yu.ac.ir/article-1-24-en.html

Electronic and optical properties of ZnCl4H2Me2biim Polymeric Complexes (DFT study)

Esmaeil Pakizeh ^*

Department of Applied Chemistry, Faculty of Gas and Petroleum, Yasouj University, Gachsaran, 75918-74831, Iran , esmaeil_pakizeh@yahoo.com

Abstract: (444 Views)

The composition of zinc chloride and Me2biim (Me2biim= N, N′-dimethyl-2,2-′-biimidazole) gave the noncoordinated ZnCl₄H₂Me2biim polymeric complexes. In this article, the electronic and optical properties of ZnCl₄H₂Me2biim using density functional theory (DFT) and the quantum espresso code have been investigated. The electronic band structure results showed that this material is a semiconductor with a direct band gap. The optical results showed that the highest static refractive index corresponds to the case where the light was applied to the material along the x-axis. According to the imaginary part of the dielectric function, the optical gap along the y-axis has the highest value. These results are in agreement with the electronic band structure results. The absorption graph showed that the highest absorption is in the UV region, and the lowest absorption is in the IR region.

Keywords: DFT, ZnCl4H2Me2biim, Optical properties, Electrical properties

Full-Text [PDF 615 kb] (291 Downloads)

Type of Study: Research Article | Subject: Polymers bioapplicable polymers
Received: 2023/04/11 | Accepted: 2023/05/15

* Corresponding Author Address: Department of Applied Chemistry, Faculty of Gas and Petroleum, Yasouj University, Gachsaran, 75918-74831, Iran