Electronic Properties of Phosphorene/Graphene and Phosphorene/Hexagonal Boron Nitride Heterostructures

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigate the structural and electronic properties of two heterostructures, graphene/phosphorene (G/BP) and hexagonal boron nitride/phosphorene (BN/BP). We found that the interlayer distance, binding energy, and charge transfer in G/BP and BN/BP are similar. Interlayer noncovalent bonding is predicted due to the weak coupling between the pz orbital of BP and the π orbital of graphene and BN. A small amount of electron transfer from graphene and BN, scaling with the vertical strain, renders BP slightly n-doped for both heterostructures. Several attractive characteristics of BP, including direct band gap and linear dichroism, are preserved. However, a large redistribution of electrostatic potential across the interface is observed, which may significantly renormalize the carrier dynamics and affect the excitonic beha...

• Publication year

  2015

• Venue

  Journal of Physical Chemistry C

• Publication date

  2015-05-28

• Fields of study

  Materials Science, Physics, Chemistry

• Identifiers
  DOI 10.1021/acs.jpcc.5b02634arXiv 1505.07545
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

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