Computationally predicting spin semiconductors and half metals from doped phosphorene monolayers

Research paper by Jing-Hua Feng (冯景华), Geng Li (李庚), Xiang-Fei Meng (孟祥飞), Xiao-Dong Jian (菅晓东), Zhen-Hong Dai (戴振宏), Yin-Chang Zhao (赵银昌), Zhen Zhou (周震)

Indexed on: 22 May '19Published on: 22 May '19Published in: Frontiers of Physics


First-principles computations are performed to investigate phosphorene monolayers doped with 30 metal and nonmetal atoms. The binding energies indicate the stability of all doped configurations. Interestingly, the magnetic atom Co doping induces the absence of the magnetism while the magnetism is realized in phosphorene with substitutional doping of nonmagnetic atoms (O, S, Se, Si, Br, and Cl). The magnetic moment of transition metal (TM)-doped systems is suppressed in the range of 1.0–3.97 µB. The electronic properties of the doped systems are modulated differently; O, S, Se, Ni, and Ti doped systems become spin semiconductors, while V doping makes the system a half metal. These results demonstrate potential applications of functionalized phosphorene with external atoms, in particular to spintronics and dilute magnetic semiconductors.