Ferromagnetic and half-metallic phase transition by doping in a one-dimensional narrow-bandgap W 6 PCl 17 semiconductor.

Based on first-principles calculations, we predict a one-dimensional (1D) semiconductor with cluster-type structure, namely phosphorus-centered tungsten chloride W 6 PCl 17 . The corresponding single-chain system can be prepared from its bulk counterpart by an exfoliation method and it exhibits good thermal and dynamical stability. 1D single-chain W 6 PCl 17 is a narrow direct semiconductor with a bandgap of 0.58 eV. The unique electronic structure endows single-chain W 6 PCl 17 with the p-type transport characteristic, manifested as a large hole mobility of 801.53 cm 2 V -1 s -1 . Remarkably, our calculations show that electron doping can easily induce itinerant ferromagnetism in single-chain W 6 PCl 17 due to the extremely flat band feature near the Fermi level. Such ferromagnetic phase transition expectedly occurs at an experimentally achievable doping concentration. Importantly, a saturated magnetic moment of 1 μ B per electron is obtained over a large range of doping concentrations (from 0.02 to 5 electrons per formula unit), accompanied by the stable existence of half-metallic characteristics. A detailed analysis of the doping electronic structures indicates that the doping magnetism is mainly contributed by the d orbitals of partial W atoms. Our findings demonstrate that single-chain W 6 PCl 17 is a typical 1D electronic and spintronic material expected to be synthesized experimentally in the future.