Jump to main content
Jump to site search


Novel electronic structures and enhanced optical properties of boron phosphide/blue phosphorene and F4TCNQ/blue phosphorene heterostructures: a DFT + NEGF study

Author affiliations

Abstract

Blue phosphorene (Blue-p), an allotrope of black phosphorene, has attracted extensive interest due to its hexagonal crystal with a flat arranged layer of phosphorus atoms. However, the indirect band gap of Blue-p greatly hinders its applications in optoelectronics. By stacking both boron phosphide (BP) and the organic molecule 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ) with Blue-p, we construct BP/Blue-p and F4TCNQ/Blue-p heterostructures. We reveal that the BP/Blue-p heterostructure possesses a direct band gap of 0.605 eV and is tunable via in-plane strain and an external electric field. Moreover, it also has remarkable optical absorption in the UV region and enhanced transport properties. Furthermore, by doping with F4TCNQ, the F4TCNQ/Blue-p heterojunction displays type-II semiconducting properties with a flat valence band and Van Hove singularities at the Fermi level, which can be used to achieve extremely low in-band tunneling, yielding low static power dissipation and large drive currents in the ON regime of transistors. Due to the superior electronic, optical and transport properties, Blue-p-based heterostructures are promising candidates for electronic and optical device applications.

Graphical abstract: Novel electronic structures and enhanced optical properties of boron phosphide/blue phosphorene and F4TCNQ/blue phosphorene heterostructures: a DFT + NEGF study

Back to tab navigation

Supplementary files

Publication details

The article was received on 11 Aug 2018, accepted on 22 Oct 2018 and first published on 23 Oct 2018


Article type: Paper
DOI: 10.1039/C8CP05119D
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
  •   Request permissions

    Novel electronic structures and enhanced optical properties of boron phosphide/blue phosphorene and F4TCNQ/blue phosphorene heterostructures: a DFT + NEGF study

    L. Du, K. Zheng, H. Cui, Y. Wang, L. Tao and X. Chen, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP05119D

Search articles by author

Spotlight

Advertisements