We present a comprehensive first-principles study on the optoelectronic properties of the single-layer nickel diazenide (penta-NiN2), a recently synthesized Cairo pentagonal 2D semiconductor. We carry out abinitio calculations based on the density-functional theory (DFT) and many-body perturbation theory, within the framework of Green's functions, to describe the quasiparticle properties and analyze the excitonic effects on the optical properties of monolayer penta-NiN2. Our results reveal a quasiparticle band gap of approximately 1 eV within the eigenvalue self-consistent GW approach, corroborating the monolayer penta-NiN2's potential in optoelectronics. Remarkably, the acoustic phonon-limited carrier mobility for the monolayer penta-NiN2 exhibits an ultra-high hole mobility of 84×104 cm2/V⋅s. Furthermore, our findings indicate that the material's band gap exhibits an anomalous negative dependence on temperature. Despite being a two-dimensional material, monolayer penta-NiN2 presents resonant excitons in its most prominent absorption peak. Therefore, penta-NiN2 boasts compelling and promising properties that merit exploration in optoelectronics and high-speed devices.
@article{arxiv.2312.06394,
title = {Many-body effects on the quasiparticle band structure and optical response of single-layer penta-NiN$_2$},
author = {Enesio Marinho and Cesar E. P. Villegas and Pedro Venezuela and Alexandre R. Rocha},
journal= {arXiv preprint arXiv:2312.06394},
year = {2023}
}