A super stable assembled P nanowire with variant structural and magnetic/electronic propertiesviatransition metal adsorption

摘要

By means of first-principles calculations, we systematically investigated the structure, stability and magnetic and electronic properties of one-dimensional P nanowire (1D-P10NW) assembled by P(n)subunits (n= 2, 8) and transition metal doped 1D-P10NW. Our calculations showed that the assembled 1D-P10NW is super stable in thermodynamic, dynamic, thermal and chemical perspectives. Moreover, when the assembled 1D-P10NW is decorated with transition metals (TM = Ti similar to Zn, Zr similar to Mo), structural transformation occurs (to sandwich or quasi-sandwich chains), and various magnetic and electronic characteristics are introduced to the nanowire. Particularly, the sandwich chains 1D-Mn-2@P(10)and 1D-V-1@P(5)are a ferromagnetic semiconductor and a ferromagnetic half-metal, respectively, and the magnetic anisotropy energies are both similar to 0.3 meV per Mn/V atom. Our theoretical studies proposed a super stable 1D P nanowire and also offer a feasible approach to reach MIDLINE HORIZONTAL ELLIPSISP5-TM-P-5-TMMIDLINE HORIZONTAL ELLIPSIS chains with diverse magnetic and electronic properties, as well as ferromagnetic vdW-type 2D systems, which are promising in nanoelectronic devices and spintronics.