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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| Format: | Article |
| Language: | English |
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Elsevier
2025-04-01
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| Series: | Next Materials |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949822824003320 |
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| author | M.H. Mia Mst.A. Khatun M. Rahman |
| author_facet | M.H. Mia Mst.A. Khatun M. Rahman |
| author_sort | M.H. Mia |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-26c2bab265e54c30adeafde71eedd2ad |
| institution | OA Journals |
| issn | 2949-8228 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Next Materials |
| spelling | doaj-art-26c2bab265e54c30adeafde71eedd2ad2025-08-20T02:18:48ZengElsevierNext Materials2949-82282025-04-01710043410.1016/j.nxmate.2024.100434Ti2PTe2 chalcogenide: A comprehensive DFT study on physical propertiesM.H. Mia0Mst.A. Khatun1M. Rahman2Department of Textile Engineering, Northern University Bangladesh, Uttara, Dhaka 1230, Bangladesh; Corresponding author.Department of Physics, Hajee Mohammad Danesh Science and Technology University, Dinajpur 5200, BangladeshDepartment of Physics, Uttara University, Uttara-16, Dhaka 1230, BangladeshWe 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.http://www.sciencedirect.com/science/article/pii/S2949822824003320Ti2PTe2 chalcogenideDensity functional theoryLattice dynamicsOptoelectronics propertiesThermal properties |
| spellingShingle | M.H. Mia Mst.A. Khatun M. Rahman Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties Next Materials Ti2PTe2 chalcogenide Density functional theory Lattice dynamics Optoelectronics properties Thermal properties |
| title | Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties |
| title_full | Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties |
| title_fullStr | Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties |
| title_full_unstemmed | Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties |
| title_short | Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties |
| title_sort | ti2pte2 chalcogenide a comprehensive dft study on physical properties |
| topic | Ti2PTe2 chalcogenide Density functional theory Lattice dynamics Optoelectronics properties Thermal properties |
| url | http://www.sciencedirect.com/science/article/pii/S2949822824003320 |
| work_keys_str_mv | AT mhmia ti2pte2chalcogenideacomprehensivedftstudyonphysicalproperties AT mstakhatun ti2pte2chalcogenideacomprehensivedftstudyonphysicalproperties AT mrahman ti2pte2chalcogenideacomprehensivedftstudyonphysicalproperties |