Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread**Project supported by the National Natural Science Foundation of China (Grant Nos. 21673296 and 11664038) and the Natural Science Foundation of Xinjiang Uygur Autonomous Region of China (Grant No. 2019D01C038).

Abstract

The diamond nanothread (DNT), a new one-dimensional (1D) full carbon sp3 structure that has been successfully synthesized recently, has attracted widespread attention in the carbon community. By using the first-principles calculation method of density functional theory (DFT), we have studied the effects of 3d transition metal (TM) atomic doping on the electronic and magnetic properties of DNT. The results show that the spin-polarized semiconductor characteristics are achieved by doping Sc, V, Cr, Mn, and Co atoms in the DNT system. The magnetic moment ranges from 1.00 μB to 3.00 μB and the band gap value is from 0.35 eV to 2.54 eV. The Fe-doped DNT system exhibits spin-metallic state with a magnetic moment of 2.58 μB, while the Ti and Ni-doped DNT systems are nonmagnetic semiconductors. These results indicate that the 3d TM atoms doping can modulate the electronic and magnetic properties of 1D-DNT effectively, and the TM-doped DNT systems have potential applications in the fields of electronics, optoelectronics, and spintronics.