First-Principles Study of Transition Metal Doped in 2D Polyaramid for Novel Material Modelling
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arXiv
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866915588750704640 |
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| author | Trivedi, Ravi Bhat, Chaithanya Purushottam Ray, Shakti S. Bandyopadhyay, Debashis |
| author_facet | Trivedi, Ravi Bhat, Chaithanya Purushottam Ray, Shakti S. Bandyopadhyay, Debashis |
| contents | We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties. Mechanical parameters, such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and Pugh ratio, together with phonon dispersion, confirm the mechanical and dynamic stability of all doped systems. Electronic structure analysis shows strong binding of Co, Cr, Fe, Ni, and Ti with formation energies between --1.15 eV and --2.96 eV, while Mn binds more weakly (--0.67 eV). TM doping introduces new electronic states that reduce the band gap, with Fe-doped 2DPA exhibiting the lowest value of 0.26 eV. The systems display predominantly ferromagnetic ordering, with magnetic moments of 1.14 μB (Co), 3.57 μB (Cr), 2.26 μB (Fe), 4.19 μB (Mn), and 1.62 μB (Ti). These results demonstrate that TM--doped 2DPA possesses tunable magnetic and electronic characteristics, highlighting its potential for spintronic applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_27578 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First-Principles Study of Transition Metal Doped in 2D Polyaramid for Novel Material Modelling Trivedi, Ravi Bhat, Chaithanya Purushottam Ray, Shakti S. Bandyopadhyay, Debashis Materials Science Computational Physics We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties. Mechanical parameters, such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and Pugh ratio, together with phonon dispersion, confirm the mechanical and dynamic stability of all doped systems. Electronic structure analysis shows strong binding of Co, Cr, Fe, Ni, and Ti with formation energies between --1.15 eV and --2.96 eV, while Mn binds more weakly (--0.67 eV). TM doping introduces new electronic states that reduce the band gap, with Fe-doped 2DPA exhibiting the lowest value of 0.26 eV. The systems display predominantly ferromagnetic ordering, with magnetic moments of 1.14 μB (Co), 3.57 μB (Cr), 2.26 μB (Fe), 4.19 μB (Mn), and 1.62 μB (Ti). These results demonstrate that TM--doped 2DPA possesses tunable magnetic and electronic characteristics, highlighting its potential for spintronic applications. |
| title | First-Principles Study of Transition Metal Doped in 2D Polyaramid for Novel Material Modelling |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2510.27578 |