Modulating Blue Phosphorene by Synergetic Codoping: Indirect to Direct Gap Transition and Strong Bandgap Bowing,Advanced Functional Materials

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Modulating Blue Phosphorene by Synergetic Codoping: Indirect to Direct Gap Transition and Strong Bandgap Bowing
Advanced Functional Materials ( IF 18.5 ) Pub Date : 2019-01-29 , DOI: 10.1002/adfm.201808721
Xiaoqing Tian _{1,

2} , Jingyi Duan ₁ , Yadong Wei ₁ , Naixing Feng ₃ , Xiangrong Wang ₂ , Zhirui Gong ₁ , Yu Du ₁ , Boris I. Yakobson ₄

Affiliation

The structural and electronic properties of synergistically modified blue phosphorene (BP) is investigated. The inversion and threefold rotational symmetries of BP are broken. The codoping of group IV and VI impurities can turn monolayer BP into direct bandgap semiconductors. The underlying physical mechanism is that group IV and VI impurities tailor the valence band maximum and conduction band minimum, respectively, and move them to Γ. All the bandgaps of monolayer, nanoribbons, and quantum dots of BP can be modulated in a wide range, and the strong bandgap bowing is found. In addition, the Coulomb interactions between the screened impurities are revealed. Lower formation energies indicate the fabricating practicability of synergeticly modified BP. Spin–orbit coupling (SOC) can also be tuned by the introduction of impurities.

中文翻译：

通过协同共掺杂调节蓝色磷光体：间接到直接的间隙过渡和强的带隙弯曲

研究了协同修饰的蓝色磷（BP）的结构和电子性能。BP的反转和三重旋转对称性被破坏了。IV和VI组杂质的共掺杂可将单层BP转变为直接带隙半导体。潜在的物理机制是IV和VI组杂质分别调整价带最大值和导带最小值，并将它们移动到Γ。BP的所有单层，纳米带和量子点的带隙都可以在很宽的范围内进行调制，并且发现了强的带隙弯曲。另外，揭示了所筛选的杂质之间的库仑相互作用。较低的形成能表明协同修饰的BP的制造实用性。自旋轨道耦合（SOC）也可以通过引入杂质来调整。

更新日期：2019-01-29

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