Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties

Abstract

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.