One-dimensional transition metal dihalide nanowires as robust bipolar magnetic semiconductors

One-dimensional (1D) materials with robust ferromagnetic ground states are difficult to achieve but provide a significant platform for potential spintronic device applications in future. Herein, a new family of 1D transition metal dihalide (TMCl 2 ; where TM = Cu, Co, Cr) nanowires are proposed by using first-principles calculations. Their dynamic stability is ensured by Born-Oppenheimer molecular dynamics simulations. The electronic structures demonstrate that both CoCl 2 and CuCl 2 nanowires are promising bipolar magnetic semiconductors (BMSs) and can be converted into 1D half-metal materials by a small amount of carrier doping. The CrCl 2 nanowire is an antiferromagnetic semiconductor (AFS). The formation of a BMS is attributed to the superexchange coupling between the Co/Cu atoms through the 3p orbitals in the Cl atoms. By using Monte Carlo simulations, we found that the CoCl 2 nanowire has a Curie point of 6 K, while the CuCl 2 nanowire has a corresponding Curie point of 14 K. Our results allow us to put forward a strategy to realize 1D BMSs and to design low-dimensional AF spintronic devices. Herein, a new family of 1D transition metal dihalide (TMCl 2 ) nanowires are proposed by using first-principles calculations.