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Robust Indirect Band Gap and Anisotropy of Optical Absorption in B-doped Phosphorene

Abstract

Traditional doping technique plays an important role in the band structure engineering of two-dimensional nanostructures. Since the electron interaction is changed by the doping, the optical and electrochemical properties could also be significantly tuned. In this study, density functional theory calculations have been employed to explore structural stability, electronic and optical properties of B-doped phosphorene. The results show that all the B-doped phosphorenes are stable with a relative small 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 the indirect band gaps are robust. The screened hybrid density functional HSE06 predicts that the band gap of the B-doped phosphorene is slightly smaller than that of the pure phosphorene. Spatial charge distributions at the valence band maximum (VBM) and the conduction band minimum (CBM) are analyzed to understand the features of indirect band gap. By comparison with the pure phosphorene, the B-doped phosphorenes exhibit strong anisotropy and intensity of optical absorption. Moreover, the B dopants could enhance the stability of Li adsorption on phosphorene with less sacrifice of Li diffusion. Our results suggest that the B-doping is an effective way in tuning the band gap, enhancing the intensity of optical absorption and improving the performances of Li adsorption, which could promote the potential applications in novel optical device and lithium-ion battery.

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Publication details

The article was received on 09 Aug 2017, accepted on 13 Nov 2017 and first published on 13 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP05404A
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Robust Indirect Band Gap and Anisotropy of Optical Absorption in B-doped Phosphorene

    Z. Wu, P. Gao, L. Guo, J. Kang, D. Fang, Y. Zhang, M. Xia, S. Zhang and Y. Wen, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05404A

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