Investigation of the structural, electronic, mechanical, and optical properties of NaXCl3 (X = Be, Mg) using density functional theory

Aiman Jehan; Mudasser Husain; Vineet Tirth; Ali Algahtani; Muhammad Uzair; Nasir Rahman; Aurangzeb Khan; Saima Naz Khan

doi:10.1039/d3ra04922a

Investigation of the structural, electronic, mechanical, and optical properties of NaXCl₃ (X = Be, Mg) using density functional theory

RSC Adv. 2023 Sep 26;13(41):28395-28406. doi: 10.1039/d3ra04922a.

Authors

Aiman Jehan¹, Mudasser Husain², Vineet Tirth^{3

4}, Ali Algahtani^{3

4}, Muhammad Uzair⁵, Nasir Rahman², Aurangzeb Khan¹, Saima Naz Khan¹

Affiliations

¹ Department of Physics, Abdul Wali Khan University Mardan 23200 Pakistan.
² Department of Physics, University of Lakki Marwat 28420 Lakki Marwat KPK Pakistan mudasserhusain01@gmail.com nasir@ulm.edu.pk.
³ Mechanical Engineering Department, College of Engineering, King Khalid University Abha 61421 Asir Kingdom of Saudi Arabia.
⁴ Research Center for Advanced Materials Science (RCAMS), King Khalid University Guraiger, P. O. Box 9004 Abha 61413 Asir Kingdom of Saudi Arabia.
⁵ Department of Physics, University of Peshawar 25120 Pakistan.

Abstract

In our pursuit of enhancing material performance, our focus is centered on the investigation of sodium-based halide perovskites, specifically NaXCl₃ (where X = Be & Mg). We are utilizing first-principles methods based on density functional theory (DFT) to delve into these materials' properties and potential improvements. This investigation is executed using the WIEN2K code, aiming to uncover a deeper understanding of these materials' properties and potential enhancements. In this study, we utilize the Full Potential Linear Augmented Plane Wave (FP-LAPW) approach to analyze the structural, mechanical, electronic, and optical properties of cubic perovskite materials NaXCl₃ (X = Be, Mg). We employ the Birch-Murnaghan fitting curve to assess the structural stability of these compounds, and in each case, the compound demonstrates structural stability in its optimal or ground state. The existence of real frequencies serves as confirmation of the phonon stability for both compounds. To determine the elastic characteristics, the IRelast Package is used. This involves calculating the elastic constants, which demonstrates that the compounds have anisotropic, ductile properties and demonstrate mechanical stability. We investigate the electronic properties by analyzing the density of states and the band structure. Both compounds exhibit an indirect band gap energy of 4.15 eV for NaBeCl₃ and 4.16 eV for NaMgCl₃. We analyze both the total and partial density of states to gain insight into the contributions of different electronic states to the band structure. Furthermore, optical characteristics, including the dielectric function, absorption coefficient, refractive index, and reflectivity, are investigated across an energy spectrum ranging from 0 to 15 eV. These findings can offer a comprehensive insight into the development of advanced electronic devices with improved efficiency and enhanced capabilities. Furthermore, they have the capacity to inspire experimental researchers to delve further into this field for subsequent explorations.