Journal ArticleOpen Access
Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties
Authors
Author Affiliations
Uttara University, Bangladesh University of Textiles, Northern University Bangladesh, Hajee Mohammad Danesh Science and Technology University
Published InNext Materials
Year2024
Citations10
Abstract
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…
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