Many-body effects on the quasiparticle band structure and optical response of single-layer penta-NiN$_2$
arxiv(2023)
摘要
We present a comprehensive first-principles study on the optoelectronic
properties of the single-layer nickel diazenide (penta-NiN$_2$), a recently
synthesized Cairo pentagonal 2D semiconductor. We carry out $ab$ $initio$
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-NiN$_2$. Our results reveal a quasiparticle band
gap of approximately 1 eV within the eigenvalue self-consistent $GW$ approach,
corroborating the monolayer penta-NiN$_2$'s potential in optoelectronics.
Remarkably, the acoustic phonon-limited carrier mobility for the monolayer
penta-NiN$_2$ exhibits an ultra-high hole mobility of $84{\times}10^4$
cm$^2$/V$\cdot$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-NiN$_2$ presents resonant excitons in
its most prominent absorption peak. Therefore, penta-NiN$_2$ boasts compelling
and promising properties that merit exploration in optoelectronics and
high-speed devices.
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