期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 18, 期 8, 页码 6085-6091出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp07995k
关键词
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资金
- NSFC [21525311, 21173040, 21373045]
- NSF of Jiangsu [BK20130016]
- SRFDP [20130092110029]
- Scientific Research Foundation of Graduate School of Southeast University in China [YBJJ1521]
By employing density-functional theory, the G(0)W(0) method and Bethe-Salpter equation, we explore quasi-particle energy bands, optical responses and excitons of bilayer black phosphorus (BBP) with four different stacking patterns. All the structures are direct band gap semiconductors and the band gap is highly dependent on the stacking pattern, with a maximum of 1.31 eV for AB-stacking and a minimum of 0.92 eV for AD-stacking. Such dependence can be well understood by the tight-binding model in terms of the interlayer hopping. More interestingly, stacking sensitive optical absorption and exciton binding energy are observed in BBPs. For x-polarized light, more red-shift of optical adsorption appears in AA-stacking and the strong exciton binding energy in the M-stacking bilayer can be as large as 0.82 eV, that is similar to 1.7 times larger than that of AD-stacking bilayer.
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