Fibrous red phosphorene: a promising two-dimensional optoelectronic and photocatalytic material with a desirable band gap and high carrier mobility

• DOI: 10.1039/d0cp01251c
• Publication Date: 2020-05-27T16:03:36Z
• Authors: Yi-Lin Lu; Shengjie Dong; Jiesen Li; Yuanqing Wu; Lu Wang; Hui Zhao
• Keywords: Phosphorene; Exfoliation joint; Electron Mobility

By using density-functional theory, we have systematically investigated the structural stabilities, electronic structures, and optical properties of monolayer fibrous red phosphorene. We find phosphorene lattice to be dynamically thermodynamically stable based on phonon spectra calculation ab initio molecular dynamics simulation. A small cleavage energy approximately 0.88 J m-2 is required for creating it from its bulk, suggesting possibility exfoliation in experiments. Furthermore, that a semiconductor with an indirect bandgap 2.46 eV, less susceptible number stacked atomic layers. Moreover, expected highly directional anisotropy effective masses high carrier mobilities (∼104 cm2 V-1 s-1), comparable those black In addition, nanosheets can absorb visible light as well their band edge alignments are positioned feasibility both photo-oxidation photo-reduction water within range -5 5% biaxial strains. These combined make alternative diverse nanodevices, pave way potential photocatalyst.