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The study of electronic, structural, mechanical, and piezoelectric properties of bulk NbOX2 (X = Cl, Br, and I) using density functional theory

Tamang, L. D.) Department of Physics , Mizoram University , Aizawl- 796004 , IndiaChettri, B.) Department of Physics , Mizoram University , Aizawl- 796004 , IndiaLalengmawia Celestine) Department of Physics , Mizoram University , Aizawl- 796004 , IndiaR. Zosiamliana) Department of Physics , Mizoram University , Aizawl- 796004 , IndiaSuraj GurungA. Laref) Department of Physics and Astronomy , College of Science , King Saud University , Riyadh , 11451 , Saudi ArabiaShalika R. Bhandari) Department of Physics , Bhairahawa Multiple Campus , Tribhuvan University , Siddarthanagar-32900 , Rupandehi , NepalTatyana Orlova) Department of Physics and Its Teaching Methods , Tashkent State Pedagogical University , Tashkent , UzbekistanDibya Prakash Rai

2025en

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Litsenziya: cc-by

ABI

Annotatsiya

In this work, we have performed a comprehensive study of dielectric materials NbOX2 (X=Cl, Br, and I) within the framework of density functional theory, incorporating both conventional and hybrid functionals.Our studies focus on the structure, electronic, elastic, and piezoelectric properties. Piezoelectricity is an innovative avenue to extract energy by manipulating the material's structures via mechanical stress. The use of non-lead-based material for piezoelectricity added an advantage of a greener approach. Among the investigated materials, bulk NbOI2 exhibits the highest piezoelectric response of 6.32 C/m$^2$, which is around 31% higher than NbOCl2, NbOBr2 and even lead zirconate titanate.

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DOI: 10.48550/arxiv.2506.15574

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