Wang Ke, Wang Hai, Zhang Min, Zhao Wei, Liu Yan, Qin Hongbo
Xidian University, No. 2, Taibai South Road, Xi'an 710071, China.
Nanomaterials (Basel). 2019 Feb 25;9(2):311. doi: 10.3390/nano9020311.
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.
最近，替代掺杂被证明是一种有效地赋予黑磷磁性的方法，可用于自旋电子学。在此，我们使用第一性原理计算研究了多Al或Cl原子掺杂的黑磷的热力学稳定性、电子和磁性性质。我们发现这些掺杂的磷烯在0 K时是热力学稳定的，并且稳定性随着掺杂原子数量的增加先提高后恶化。与稳定性的变化相对应，杂质与相邻磷原子之间转移的电子数量也先增加后减少。然而，Al掺杂磷烯的带隙从0.44 eV单调减小到0.13 eV，而Cl掺杂磷烯的带隙先从0.10 eV减小到0然后趋于平稳，这是杂质能级出现和分裂的结果。此外，在具有偶数个杂质原子的掺杂磷烯中，反铁磁序在能量上更有利。通过计算磁矩和自旋分布，我们进一步证实反铁磁序仅存在于具有两个和四个Cl原子的掺杂磷烯中。这些结果可能为黑磷在自旋电子学中的未来应用提供一些帮助。
