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ARTICLE

First-Principles Insights into the Structural and Physical Properties of AgSbS₂

Tianjing Li^1,*, Min Yao¹, Wei Li¹, Yue Yang¹, Luping Qu¹, Haijun Hou², Hongli Guo³

1 Institute of Automotive and Traffic Engineering, Yancheng Polytechnic College, Yancheng, China
2 School of Materials Engineering, Yancheng Institute of Technology, Yancheng, China
3 College of Electronic and Information Engineering, Yangtze Normal University, Fuling, Chongqing, China

* Corresponding Author: Tianjing Li. Email:

Chalcogenide Letters 2026, 23(5), 2 https://doi.org/10.32604/cl.2026.080386

Received 08 February 2026; Accepted 03 May 2026; Issue published 02 June 2026

Abstract

This study focuses on monoclinic system AgSbS₂, employing first-principles methods to calculate the structural, mechanical, optical, and thermodynamic properties. Specifically, geometry optimization yields a stable atomic structure with optimized lattice constants (a = 12.82 Å, b = 4.41 Å, and c = 13.19 Å). Furthermore, electronic structure analysis identifies AgSbS₂ as a direct bandgap semiconductor with a bandgap of 1.456 eV, where the valence and conduction bands primarily originate from Ag-4d, S-3s, and Sb-5p states. Regarding the elastic properties, the calculated elastic constants, combined with Pugh’s B/G criterion, reveal excellent ductility. As for the optical properties, the static dielectric constant ε₁(0) is 8.25 and the static refractive index n₀ is 2.87. The maximum absorption occurs at a photon energy of approximately 6.62 eV, the maximum reflectivity at about 9.33 eV, and maximum energy loss at 12.17 eV. Finally, the thermodynamic properties are systematically evaluated.

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