Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties

We have investigated the structural, mechanical, lattice dynamics, electronic, optical and thermal properties of Ti 2 PTe 2 chalcogenide using density functional theory for the first time. The optimized unit cell parameters show excellent agreement with experimental values. The stability of Ti 2 PTe 2 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 Ti 2 PTe 2 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, Ti 2 PTe 2 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 Ti 2 PTe 2 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. • Ti 2 PTe 2 's ultra-low thermal conductivity (0.49 W/m-K) makes it a promising candidate for thermal barrier coatings (TBCs). • Strong UV absorption suggests Ti 2 PTe 2 's potential for UV detectors, anti-reflective coatings, and photo-disintegration protection..