Issue 22, 2023

Ferromagnetic and half-metallic phase transition by doping in a one-dimensional narrow-bandgap W6PCl17 semiconductor

Abstract

Based on first-principles calculations, we predict a one-dimensional (1D) semiconductor with cluster-type structure, namely phosphorus-centered tungsten chloride W6PCl17. 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 W6PCl17 is a narrow direct semiconductor with a bandgap of 0.58 eV. The unique electronic structure endows single-chain W6PCl17 with the p-type transport characteristic, manifested as a large hole mobility of 801.53 cm2 V−1 s−1. Remarkably, our calculations show that electron doping can easily induce itinerant ferromagnetism in single-chain W6PCl17 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 1μB 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 W6PCl17 is a typical 1D electronic and spintronic material expected to be synthesized experimentally in the future.

Graphical abstract: Ferromagnetic and half-metallic phase transition by doping in a one-dimensional narrow-bandgap W6PCl17 semiconductor

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
13 Apr 2023
Accepted
12 May 2023
First published
12 May 2023

Nanoscale, 2023,15, 9835-9842

Ferromagnetic and half-metallic phase transition by doping in a one-dimensional narrow-bandgap W6PCl17 semiconductor

Y. Qiao and H. Yin, Nanoscale, 2023, 15, 9835 DOI: 10.1039/D3NR01717F

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