A DFT Study on Armchair Nanoribbon Structures of TiN, ZrN, and HfN

The atomic structures, growth patterns, new spintronic, magneto-optic, and electrical properties of 2D armchair nanoribbons of group-IV transition metal nitrides (TiN, ZrN, and HfN) have been investigated. The atomic unit cells of TiN, ZrN, HfN, TiZrN, TiHfN, and ZrHfN have been transformed into the matching armchair nanoribbons. By comparing the proposed nanoribbon to the bulk and monolayer structures of these metal nitrides, the structural stability, density, and projected density of states, band structure, magnetic behavior, and polarization were evaluated. The outcomes demonstrate that, in comparison to the crystalline structure, the suggested systems exhibit ferrimagnetic behavior and a remarkable magnetic moment. Also, a higher magnetic moment of about 24 μB in the supercells of the suggested nanoribbons was discovered due to the increased atom count. The proposed structures demonstrated indirect band gap semiconductor capabilities in the range between 1.66 eV and 2.16 eV which is again an unknown phenomenon in the bulk structure of transition metal nitrides. Owing to these characteristics, the proposed structures can be employed in many optoelectronic applications, such as solar cell devices, LEDs, laser diodes, and optical fibers where the band gap is the key requirement. Apart from this, they can also be useful in coating biomedical implanted chips, transformers, switches, and batteries. Memory storage devices will also benefit from the unique characteristics of the proposed nanoribbon structures.