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ORIGINAL RESEARCH article

Front. Chem.
Sec. Theoretical and Computational Chemistry
Volume 12 - 2024 | doi: 10.3389/fchem.2024.1405315

Pressure Induced Mechanical, Elastic, and Optoelectronic Characteristics of Cd0.75Zn0.25Se Alloy

Provisionally accepted
Muhammad Aamir Iqbal Muhammad Aamir Iqbal 1*Saher Javeed Saher Javeed 2Sunila Bakhsh Sunila Bakhsh 3Muhammad Khalid Muhammad Khalid 3Kareem Morsy Kareem Morsy 4Ali A. Shati Ali A. Shati 4Jeong Ryeol Choi Jeong Ryeol Choi 5*
  • 1 School of Materials Science and Engineering, Zhejiang University, Hangzhou, 310027, China, Hangzhou, China
  • 2 Department of Physics, Government College University Lahore, Lahore 54000, Pakistan, Lahore, Pakistan
  • 3 Department of Physics, Balochistan University of Information Technology, Engineering and Management Sciences, Quetta 87300, Pakistan, Quetta, Balochistan, Pakistan
  • 4 Biology Department, College of Science, King Khalid University, Abha 61421, Saudi Arabia, Abha, Saudi Arabia
  • 5 School of Electronic Engineering, Kyonggi University, Suwon, Gyeonggi-do 16227, Suwon, Gyeonggi, Republic of Korea

The final, formatted version of the article will be published soon.

    The change in composition and pressure, both of which lead to new desired properties by altering the structure, is particularly important for improving device performance. Given this, we focused here on the mechanical, elastic, and optoelectronic characteristics of the Cd0.75Zn0.25Se alloy using density functional theory at various pressures from 0 GPa to 20 GPa. It is found that the bulk modulus of the material rises with increasing pressure and exhibits mechanical stability as well as cubic symmetry. In addition, the increased pressure leads to a rise in the direct bandgap energy of the material from 2.03 eV to 2.48 eV. The absorption coefficient of the alloy also increases as the pressure increases, where the effective range of absorption covers the broad spectrum of light in the visible range from orange to cyan. This is due to the electronic transitions caused by the altered pressure. The optical parameters, including optical conductivity, extinction coefficient, reflection, and refractive index, are also analyzed under the influence of pressure. Based on this research, effective applications of the Cd substituted Zn-chalcogenides (CdZnSe) alloys in the fields of optoelectronics and photovoltaics are outlined, especially concerning fabricating solar cells, photonic devices, and pressure sensors for space technology.

    Keywords: Cd0.75Zn0.25Se alloy, Density Functional Theory, Pressure, bandgap, visible display, Optical properties

    Received: 22 Mar 2024; Accepted: 11 Jul 2024.

    Copyright: © 2024 Iqbal, Javeed, Bakhsh, Khalid, Morsy, Shati and Choi. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

    * Correspondence:
    Muhammad Aamir Iqbal, School of Materials Science and Engineering, Zhejiang University, Hangzhou, 310027, China, Hangzhou, China
    Jeong Ryeol Choi, School of Electronic Engineering, Kyonggi University, Suwon, Gyeonggi-do 16227, Suwon, Gyeonggi, Republic of Korea

    Disclaimer: All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.