Open Access

ARTICLE

A Comprehensive Insight to the Physical Properties of NaCuZrS₃

Hongli Guo^1,*, Huanyin Yang¹, Suihu Dang¹, Shunru Zhang², Haijun Hou³
1 College of Electronic and Information Engineering, Yangtze Normal University, Fuling, Chongqing, China
2 School of Physics, Electronics and Intelligent Manufacturing, Huaihua University, Huaihua, China
3 School of Materials Engineering, Yancheng Institute of Technology, Yancheng, China
* Corresponding Author: Hongli Guo. Email:

Chalcogenide Letters https://doi.org/10.32604/cl.2026.076290

Received 18 November 2025; Accepted 19 January 2026; Published online 24 February 2026

Abstract

To gain deeper insights into the characteristics of orthorhombic NaCuZrS₃, this study investigates its mechanical, electronic and thermal properties using a theoretical approach grounded in density functional theory (DFT). The computed structural parameters align closely with experimental data. Additionally, its elastic constants and moduli show an increasing trend as pressure increases. It confirms that this material is brittle at 0 GPa, but as the pressure increases, it transforms into a ductile material after 10 GPa. Through computational analysis, the electronic properties for NaCuZrS₃ are determined. The material is an indirect bandgap semiconductor with a bandgap of 0.61 eV. The elastic constants were used to determine mechanical stability. Furthermore, thermodynamic properties were calculated and analyzed the physical and chemical nature of NaCuZrS₃.

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Keywords

NaCuZrS₃; electronic properties; elastic properties; thermodynamic properties

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