Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties

We have investigated the structural, mechanical, lattice dynamics, electronic, optical and thermal properties of Ti2PTe2 chalcogenide using density functional theory for the first time. The optimized unit cell parameters show excellent agreement with experimental values. The stability of Ti2PTe2 is...

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Bibliographic Details
Published in:Next materials 2025-04, Vol.7, p.100434, Article 100434
Main Authors: Mia, M.H., Khatun, Mst.A., Rahman, M.
Format: Article
Language:English
Subjects:
Density functional theory
Lattice dynamics
Optoelectronics properties
Thermal properties
Ti2PTe2 chalcogenide
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Summary:We have investigated the structural, mechanical, lattice dynamics, electronic, optical and thermal properties of Ti2PTe2 chalcogenide using density functional theory for the first time. The optimized unit cell parameters show excellent agreement with experimental values. The stability of Ti2PTe2 is confirmed by thermodynamic, mechanical, and dynamical stability criteria. The material exhibits softness, machinability, and brittleness, making it suitable for applications requiring ease of fabrication and damage tolerance. The compound is elastically and optically anisotropic. Its electronic properties reveal a metallic nature, characterized by a mix of covalent, ionic, and metallic bonding. Its ultra-low thermal conductivity suggests Ti2PTe2 is a promising candidate for thermal barrier coatings (TBCs). Additionally, its strong UV absorption makes it useful for UV detectors, anti-reflective coatings, and protection against photo-disintegration. With a high static refractive index and impressive reflectivity, Ti2PTe2 also holds potential for advanced display technologies and solar heating reduction. We believe this study will inspire further research, expanding the material’s application potential beyond traditional boundaries. •The optimized lattice parameters of Ti2PTe2 align remarkably well with experimental data.•The material is soft (Vickers hardness: 2.96 GPa) and brittle due to its low Poisson's ratio and Pugh's ratio.•Ti2PTe2's ultra-low thermal conductivity (0.49 W/m-K) makes it a promising candidate for thermal barrier coatings (TBCs).•Strong UV absorption suggests Ti2PTe2's potential for UV detectors, anti-reflective coatings, and photo-disintegration protection..
ISSN:2949-8228
2949-8228
DOI:10.1016/j.nxmate.2024.100434