The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene

Abstract

Recently, substitutional doping is proved to be an effective route to induce magnetism to black phosphorene for its application in spintronics. Herein, we investigate the thermodynamic stability, electronic and magnetic properties of doped black phosphorene with multi Al or Cl atoms using first-principles calculations. We find these doped phosphorenes are thermodynamically stable at 0 K and the stability first improves and then deteriorates with the number of dopant atom increasing. Corresponding to the variety of stability, the amount of electrons transferred between impurity and neighboring phosphorus atoms also first increase and then reduce. However, the band gap of Al-doped phosphorene reduces monotonically from 0.44 eV to 0.13 eV while that of Cl-doped phosphorene first decreases from 0.10 eV to 0 and then becomes flat, which is a result of the impurity levels emerging and splitting. Besides, in doped phosphorenes with an even number of impurity atoms, the antiferromagnetic order is favored by energy. Through computing the magnetic moment and spin distribution, we further confirm the antiferromagnetic order existing only in the doped phosphorenes with two and four Cl atoms. These results may provide some help for future applications of black phosphorene in spintronics.

Heteroatom‐Doped Black Phosphorus and Its Application: A Review

“…Wang's group used the first‐principles calculations to investigate the electronic and magnetic properties of Al doped phosphorene with the number of dopant atoms ranging from 1 to 4. [ 40 ] The results showed that the Al doped phosphorene exhibits the best stability when the number of Al atoms is two, exceeding which the stability of phosphorene becomes to deteriorate. The electron transfer and the strength of bonds between dopant atoms and P atoms were found to depend on the electronegativity and number of heteroatoms.…”

Photo-exfoliation of MoS2 quantum dots from nanosheets: an in situ transmission electron microscopy study

“…Second, we acknowledge the presence of intrinsic defects that are inevitable during fabrication [35,36], increasing the concentration of substitutional Carbon and Oxygen impurities, displayed in the EDS spectrum in figure 1(c). Foreign atoms create shallow states in the band gap [37], thereby decreasing the band gap to a level lower than or closer to the energy of the photon [38,39]. As a result, impurities can increase the possibility of photon absorption on the materials surface.…”

Doping effects in the alanine-black phosphorene interactions: first principles studies

“…However, not only pure black phosphorene but also doped-phosphorene has been explored. In a recent report K Wang et al [11] found that the BS structure stability may be obtained with Al or Cl as dopants. Regarding the electronic properties, the energy gap is modi ed when the system is Al doped, it decreases with the impurity atoms contents, nevertheless it saturates to a constant value with Cl atoms.…”