Robust indirect band gap and anisotropy of optical absorption in B-doped phosphorene

Release Time:2025-04-30  Hits:

• Date:2025-04-30
• Title of Paper:Robust indirect band gap and anisotropy of optical absorption in B-doped phosphorene
• Journal:Phys.Chem.Chem.Phys.
• Summary:A traditional doping technique plays an important role in the band structure engineering of
  two-dimensional nanostructures. Since electron interaction is changed by doping, the optical and
  electrochemical properties could also be significantly tuned. In this study, density functional theory
  calculations have been employed to explore the structural stability, and electronic and optical properties
  of B-doped phosphorene. The results show that all B-doped phosphorenes are stable with a relatively
  low binding energy. Of particular interest is that these B-doped systems exhibit an indirect band gap,
  which is distinct from the direct one of pure phosphorene. Despite the different concentrations and
  configurations of B dopants, such indirect band gaps are robust. The screened hybrid density functional
  HSE06 predicts that the band gap of B-doped phosphorene is slightly smaller than that of pure
  phosphorene. Spatial charge distributions at the valence band maximum (VBM) and the conduction band
  minimum (CBM) are analyzed to understand the features of an indirect band gap. By comparison with
  pure phosphorene, B-doped phosphorenes exhibit strong anisotropy and intensity of optical absorption.
  Moreover, B dopants could enhance the stability of Li adsorption on phosphorene with less sacrifice of
  the Li diffusion rate. Our results suggest that B-doping is an effective way of tuning the band gap,
  enhancing the intensity of optical absorption and improving the performances of Li adsorption, which
  could promote potential applications in novel optical devices and lithium-ion batteries.
• Co-author:Z. F. Wu, P. F. Gao, L. Guo, J. Kang, D. Q. Fang, Y. Zhang, M. G. Xia
• Volume:19
• Page Number:31796
• Translation or Not:No
• Date of Publication:2017-12-15