Strain-tunable electronic and optical properties of novel anisotropic green phosphorene: a first-principles study

The effect of in-layer strain on the optical and electrical properties of monolayer green phosphorene, a new anisotropic two-dimensional (2D) material, has been systematically studied. The studied strain includes in-layer uniaxial strain and biaxial strain. Green phosphorene can be viewed as a combination of black and blue phosphorene segments in regular order. We adopt the HSE06 method to correct the calculated results. The results reveal that, firstly, strain-free monolayer green phosphorene is a stable direct band gap 2D semiconductor with the anisotropic optical property. The transmittance of infrared and visible light along the zigzag direction is better than that along the armchair direction. However, the transmittance of the UV-light along the armchair direction is better than that along the zigzag direction. Secondly, the optical properties, such as the absorption coefficient and reflectivity, along armchair and zigzag direction respond very differently to the various applied strains. As for the electronic properties, the band gap exhibits different changing trends by applying either in-layer biaxial strain or uniaxial strain in different directions. Besides, the near-band-edge electronic orbitals exhibit different bond nature in different directions. These results suggest that green phosphorene shows strong anisotropy in electronic and optical properties. By calculating and comparing the energies of near-band-edge states after applying different strains on green phosphorene, the reason for the anisotropy of the new 2D material is analyzed. This study implies that the electronic and optical properties of green phosphorene, a stable direct band gap anisotropic semiconductor, could be efficiently tuned by in-layer biaxial or uniaxial strain. Therefore, green phosphorene can be used in linear polarizers and other anisotropic photoelectric devices.