Ultra-narrow blue phosphorene nanoribbons for tunable optoelectronics

Abstract

We report optoelectronic properties of ultra-narrow blue phosphorene nanoribbons (BPNRs) within the state-of-the-art density functional theory framework. The positive but small value of formation energy (∼0.1 eV per atom) indicates the relative ease of the formation of BPNRs from their two-dimensional (2D) counterpart. The oscillatory behaviour of the electronic band gap of bare BPNRs with increasing width is attributed to the reconstruction of edge atoms. The static dielectric constant of BPNRs depends on the width and applied strain which in turn shows consistency with the Penn's model expression for semiconductors. Bare BPNRs exhibit both π and π + σ plasmonic structures while passivated ones possess only a π + σ plasmonic structure that get blue-shifted (as large as ∼3 eV) on increasing the width of the BPNRs which makes electron energy loss spectroscopy useful for identifying the width of BPNRs in real experimental situations. The mechanical strain induces a small red shift in, which is attributed to the modification in electronic band dispersion due to a different superposition of atomic orbitals on the application of applied strain. These tunable electronic and dielectric properties of BPNRs mean they may find applications in optoelectronic devices based on blue phosphorene.