Tuning electronic, magnetic, and transport properties of blue phosphorene by substitutional doping: a first-principles study

摘要

Using first-principles density functional theory, we investigated the geometrical structure and magnetic, electronic, and transport properties of blue phosphorene doped with a multitude of substitutional impurities, including both metallic and semiconducting elements. Substitutional dopants modified the properties of blue phosphorene. B, Al, Ga, Sb, Bi, and Sc substitutional dopants led to an indirect-to direct-gap transition. Blue phosphorene with C, Si, Ge, Sn, O, S, Se, and Fe substitutional dopant atoms showed dilute magnetic semiconducting properties. Furthermore, the effective mass as well as zero-bias transmission spectrum of this material support the fact that the transport properties of blue phosphorene are modified by the above-mentioned impurity atoms. The effective mass of holes for the Bi- and Sb-doped systems was about 0.138m(0), implying that these systems have high hole mobility. Meanwhile, the Sb-doped system exhibited the smallest effective mass for electrons of 0.244m(0). The results of this study illustrate that doped blue phosphorene exhibits different electronic, magnetic, transport, and optical properties from pristine blue phosphorene, which may enable many useful applications in nanoelectronics, gas sensing, optoelectronics, and spintronics.