Structures and electronic properties of GaSe and GaS nanoribbons

Zhou, Jia

doi:10.1039/c5ra14646a

Title: Structures and electronic properties of GaSe and GaS nanoribbons

Journal Article · Thu Jan 01 00:00:00 EST 2015 · RSC Advances

DOI:https://doi.org/10.1039/c5ra14646a· OSTI ID:1565331

Zhou, Jia ^[1]

Department of Chemistry; Harbin Institute of Technology; Harbin 150001; China; Center for Nanophase Materials Sciences

Two-dimensional (2D) semiconductor gallium monochalcogenides GaX (X = S, Se) hold great promise for future electronics and optics. In this paper, geometrical structures and electronic properties of quasi-1D pristine gallium monochalcogenide GaX (X = S, Se) nanoribbons (NRs) have been studied by means of first-principles calculations, aiming to address the edge effects of 2D GaX (X = S, Se) nanoflakes. The armchair NRs are nonmagnetic semiconductors, in which the edge distortion is observed. In the zigzag GaX NRs, they present metallic behavior for both spin-up and spin-down channels with great magnetism, except for 1-Z-NR GaSe and GaS. The spin polarization in the zigzag GaX (X = S, Se) NRs mainly originates from the unpaired electrons on the edge Ga atoms. Our present work may well complement the current studies on the layered gallium monochalcogenides GaX (X = S, Se), and other quasi-1D NRs (e.g. graphene, ZnO, and MoS2).

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Univ. of California, Oakland, CA (United States); Oak Ridge Associated Universities (ORAU), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC02-05CH11231; AC05-00OR22750

OSTI ID:: 1565331

Journal Information:: RSC Advances, Vol. 5, Issue 115; ISSN 2046-2069

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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