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• W2999899503 abstract "The electronic and magnetic properties of oxygen- and sulfur-passivated one-dimensional armchair GaN nanoribbons (A-GaNNRs) are revealed using both first-principles density-functional theory and ab initio molecular dynamics simulations. We explore that an applied external electric field can further modulate the electronic properties of both pristine and passivated A-GaNNRs, thus changing their properties (semiconducting–metallic–half-metallic). A-GaNNRs of 0.9–3.1 nm width are subjected to further investigations, which reveal that sulfur termination transforms pristine A-GaNNRs from direct into indirect band gap semiconductors, without affecting their nonmagnetic nature. On the other hand, oxygen passivation introduces spin-polarized behavior with a finite magnetic moment. Magnetism characteristics in both bare and sulfur-passivated A-GaNNRs are induced by applying a critical electric field along the direction of NR width. The passivated A-GaNNRs are more stable compared to bare ones, while sulfur-passivated A-GaNNRs exhibit higher stability at higher temperatures (>500 °C). Thus, our results suggest that A-GaNNRs can be used in a broad range of electronic, optoelectronic, and spintronic applications." @default.
• W2999899503 created "2020-01-23" @default.
• W2999899503 creator A5003179317 @default.
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• W2999899503 date "2020-01-08" @default.
• W2999899503 modified "2023-10-18" @default.
• W2999899503 title "Modulating Electronic Structures of Armchair GaN Nanoribbons by Chemical Functionalization under an Electric Field Effect" @default.
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• W2999899503 doi "https://doi.org/10.1021/acsomega.9b03841" @default.
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