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Issue 19, 2015
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Realization of a pn junction in a single layer boron-phosphide

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Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on density functional theory, we first investigate the electronic and mechanical properties of single layer boron phosphide (h-BP). Our calculations show that h-BP is a mechanically stable 2D material with a direct band gap of 0.9 eV at the K-point, promising for both electronic and optoelectronic applications. We next investigate the electron transport properties of a pn junction constructed from single layer boron phosphide (h-BP) using the non-equilibrium Green's function formalism. The n- and p-type doping of BP are achieved by substitutional doping of B with C and P with Si, respectively. C(Si) substitutional doping creates donor (acceptor) states close to the conduction (valence) band edge of BP, which are essential to construct an efficient pn junction. By modifying the structure and doping concentration, it is possible to tune the electronic and transport properties of the pn junction which exhibits not only diode characteristics with a large current rectification but also negative differential resistance (NDR). The degree of NDR can be easily tuned via device engineering.

Graphical abstract: Realization of a p–n junction in a single layer boron-phosphide

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Article information

22 Jan 2015
13 Apr 2015
First published
16 Apr 2015

Phys. Chem. Chem. Phys., 2015,17, 13013-13020
Article type
Author version available

Realization of a pn junction in a single layer boron-phosphide

D. Çakır, D. Kecik, H. Sahin, E. Durgun and F. M. Peeters, Phys. Chem. Chem. Phys., 2015, 17, 13013
DOI: 10.1039/C5CP00414D

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