2018/11/05 by Sumandeep Kaur, Ashok Kumar, Sunita Srivastava +2
Chemistry · Engineering · Materials Science · Physics and Astronomy · #2D Materials and Applications #Band gap #Bilayer #Chemistry #Condensed matter physics #Heterojunction #MXene and MAX Phase Materials #Materials science #Membrane #Monolayer #Nanotechnology #Optoelectronics #Perovskite Materials and Applications #Phosphorene #Physics #Semiconductor #cond-mat.mtrl-sci
paper · pdf · doi:10.1021/acs.jpcc.8b08566
published as Journal of Physical Chemistry C (2018) · 23 pages, 7 figures, 2 tables
openalex publication_date 2018/11/05 · arxiv created 2018/11/23 · arxiv updated 2018/11/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We report the results of density functional theory-based calculations on monolayer and bilayer green phosphorene and their heterostructures with MoSe 2 . Both monolayer and bilayer green phosphorene are direct band gap semiconductors and possess anisotropic carrier mobility as high as 10 4 cm 2 /V/s. In bilayers, the pressure of about 9 GPa induces the semiconductor–metal transition. Moreover, the band gap depends strongly on the thickness of the films and the external electric field. By employing strain engineering under suitable solution conditions, monolayer and AC-stacked bilayer green phosphorene offer the band edge alignments which can be used for water splitting. The upper limit of the power conversion efficiencies for monolayer and AB- and AC-stacked bilayer green phosphorene heterostructures with MoSe 2 is calculated to be 18–21%. Our results show the possibility of green phosphorene to be used as a photocatalytic and photovoltaic material in energy-related applications.