Investigations on the structural and optoelectronic characteristics of cadmium-substituted zinc selenide semiconductors

Muhammad Aamir Iqbal; Sunila Bakhsh; Mujtaba Ikram; Muhammad Sohail; Md Rasidul Islam; Salim Manoharadas; Jeong Ryeol Choi

doi:10.3389/fchem.2023.1299013

Investigations on the structural and optoelectronic characteristics of cadmium-substituted zinc selenide semiconductors

Front Chem. 2023 Dec 15:11:1299013. doi: 10.3389/fchem.2023.1299013. eCollection 2023.

Authors

Muhammad Aamir Iqbal¹, Sunila Bakhsh², Mujtaba Ikram³, Muhammad Sohail⁴, Md Rasidul Islam⁵, Salim Manoharadas⁶, Jeong Ryeol Choi⁷

Affiliations

¹ School of Materials Science and Engineering, Zhejiang University, Hangzhou, China.
² Department of Physics, Balochistan University of Information Technology, Engineering and Management Sciences, Quetta, Pakistan.
³ Institute of Chemical Engineering and Technology (ICET), University of Punjab, Lahore, Pakistan.
⁴ Department of Physics, University of Balochistan, Quetta, Pakistan.
⁵ Department of Electrical and Electronic Engineering, Bangamata Sheikh Fojilatunnesa Mujib Science and Technology University, Jamalpur, Bangladesh.
⁶ Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia.
⁷ School of Electronic Engineering, Kyonggi University, Suwon, Gyeonggi-do, Republic of Korea.

Abstract

A change in the composition and dopant content of selective atoms in a material leads to their new desired properties by altering the structure, which can significantly improve the performance of relevant devices. By acknowledging this, we focused on characterizing the optoelectronic and structural properties of cadmium-substituted zinc selenide (Zn_1-xCd_xSe; 0 ≤ X ≤ 1) semiconductors using density functional theory (DFT) within the generalized gradient approximation (GGA), EV-GGA, and mBJ approximations. The results proved the cubic symmetry of the investigated materials at all Cd concentrations (0, 0.25, 0.50, 0.75, and 1). Although a linear surge in the lattice constant is observed with the change in Cd content, the bulk modulus exhibits a reverse trend. These materials are observed to be direct bandgap semiconductors at all Cd concentrations, with a decrease in electronic bandgap from 2.76 eV to 1.87 eV, and have isotropic optical properties, showing their potential applicability as a blue-to-red display. The fundamental optical properties of the materials, such as optical conductivity, reflectance, refractive index, absorption, and extinction coefficient, are also discussed. These outcomes provide a computational understanding of the diverse applications of Zn_1-xCd_xSe semiconductors in optoelectronic, photonic, and photovoltaic devices, particularly for a visible-range display.

Keywords: Zn1-xCdxSe semiconductors; bandgap; concentration dependency; cubic symmetry; density functional theory; density of states; optical properties.

Grants and funding

The authors declare that financial support was received for the research, authorship, and/or publication of this article. The authors thank the Research Supporting Project for funding this work through Research Supporting Project number (RSPD2023R708), King Saud University, Riyadh, Saudi Arabia, and acknowledge the support provided by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (No. NRF-2021R1F1A1062849).