Robust indirect band gap and anisotropy of optical absorption in B-doped phosphorene
发布时间：2025-04-30
点击次数：
- 发布时间：
- 2025-04-30
- 论文名称：
- Robust indirect band gap and anisotropy of optical absorption in B-doped phosphorene
- 发表刊物：
- Phys.Chem.Chem.Phys.
- 摘要：
- 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.
- 合写作者：
- Z. F. Wu, P. F. Gao, L. Guo, J. Kang, D. Q. Fang, Y. Zhang, M. G. Xia
- 卷号：
- 19
- 页面范围：
- 31796
- 是否译文：
- 否
- 发表时间：
- 2017-12-15