摘要
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 1.0-3.97μB.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.
作者
冯景华
李庚
孟祥飞
菅晓东
戴振宏
赵银昌
周震
Jing-Hua Feng;Geng Li;Xiang-Fei Meng;Xiao-Dong Jian;Zhen-Hong Dai;Yin-Chang Zhao;Zhen Zhou
基金
supported by the National Key Research and Development Program of China under Grant No. 2018YFB0703900
the National Natural Science Foundation of China under Grant No. 11704322.