Abstract:
Through density functional theory (DFT)-based computations, a systematic
exploration of the newly predicted 2D phosphorene allotrope, namely holeyphosphorene (HP), is carried out. It is revealed that HP shows a semiconducting
nature with an indirect bandgap of 0.83 eV upon Perdew-Burke-Ernzerhof (PBE)
functional. Then, to survey the optical features, a (G0W0)-based approach is
employed to solve the Bethe–Salpeter equation to derive the intra-layer excitonic
effects. It is derived via the absorption spectrum, that HP presents an excitonic
binding strength of 1.47/1.96 eV along the x/y-direction with the first peak of the
absorption at 0.92/0.43 eV for the x/y-direction. The thermoelectric properties are
also explored in detail and reveal a very high thermal power value along with an
enhanced figure of merit (ZT) of about 3.6. The 2D HP monolayer for thermoelectric performance has high thermoelectric conversion efficiency (TCE) and is
estimated to be about 22%. All these outstanding findings may be attributed to
the quantum confinement effect of the porous geometry of the 2D HP nanosheet,
thereby confirming its relevance as a prospect for high-performance optoelectronic and thermoelectric engineering systems.
