Predictive design of intrinsic half-metallicity in zigzag tungsten dichalcogenide nanoribbons

Cui, Ping; Zeng, Jiang; Peng, Haowei; Choi, Jin-Ho; Li, Zhenyu; Zeng, Changgan; Shih, Chih-Kang; Perdew, John P.; Zhang, Zhenyu

doi:10.1103/PhysRevB.100.195304

Predictive design of intrinsic half-metallicity in zigzag tungsten dichalcogenide nanoribbons

Journal Article · Fri Nov 08 00:00:00 EST 2019 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.100.195304· OSTI ID:1767737

^[1]; Zeng, Jiang ^[2]; Peng, Haowei ^[3]; Choi, Jin-Ho ^[4]; ^[2]; Zeng, Changgan ^[2]; Shih, Chih-Kang ^[5]; Perdew, John P. ^[3]; ^[2]

Univ. of Science and Technology of China (China); OSTI
Univ. of Science and Technology of China (China)
Temple Univ., Philadelphia, PA (United States)
Soochow Univ. (China)
Univ. of Texas, Austin, TX (United States)

Realization of half-metallicity with a sizable minority-spin gap and ferromagnetic ordering has been a central research emphasis in the development of next-generation spintronic devices. To date, only three-dimensional half-metals have been achieved experimentally, while their counterparts based on two-dimensional (2D) materials remain to be materialized despite extensive efforts based on various predictive designs. This standing challenge is largely due to stringent requirements to establish ferromagnetic order in low-dimensional systems. In this work, we use first-principles approaches to show that atomically thin zigzag tungsten dichalcogenide WX₂ (X = S, Se) nanoribbons preserving the stoichiometry of W : X = 1 : 2 stand as highly appealing intrinsic half-metallic systems, without invoking the prevailing approaches of applying an external electric field, chemical modification, or carrier doping. The readily accessible half-metallicity is attributed to distinctly different edge reconstructions, insulating along the X-terminated edges and metallic along the self-passivated W-terminated edges; the latter are further characterized by a robust spin-polarized electron transmission channel. These findings are expected to provide indispensable elemental building blocks for spintronic applications purely based on 2D materials.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Temple Univ., Philadelphia, PA (United States)

Sponsoring Organization:: Chinese Academy of Sciences (CAS); National Key Research and Development Program of China; National Natural Science Foundation of China (NSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012575

OSTI ID:: 1767737

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 19 Vol. 100; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Predictive design of intrinsic half-metallicity in zigzag tungsten dichalcogenide nanoribbons

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