First-Principles Study of Transition Metal Doped in 2D Polyaramid for Novel Material Modelling

TL;DR

This study uses first-principles DFT calculations to investigate transition metal doping in 2D polyaramid, revealing tunable electronic and magnetic properties suitable for spintronic applications.

Contribution

It provides a comprehensive analysis of the structural, electronic, and magnetic properties of TM-doped 2D polyaramid using first-principles calculations, highlighting its potential for advanced material design.

Findings

All doped systems are mechanically and dynamically stable.

Fe doping reduces the band gap to 0.26 eV.

Doped systems exhibit ferromagnetic ordering with significant magnetic moments.

Abstract

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 {\mu}B (Co), 3.57 {\mu}B (Cr), 2.26 {\mu}B (Fe), 4.19 {\mu}B (Mn), and 1.62 {\mu}B (Ti). These results demonstrate that TM--doped 2DPA possesses tunable magnetic and electronic characteristics, highlighting its potential for spintronic applications.