期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 19, 页码 13013-13020出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp00414d
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资金
- Flemish Science Foundation (FWO-Vl)
- Methusalem foundation of the Flemish government
- Bilateral program FWO-TUBITAK [113T050]
- Hercules foundation
- FWO Pegasus-short Marie Curie Fellowship
- FWO Pegasus Marie Curie-long Fellowship
- Bilim Akademisi - The Science Academy, Turkey under the BAGEP program
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 p-n 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 p-n junction. By modifying the structure and doping concentration, it is possible to tune the electronic and transport properties of the p-n 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.
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