Modulating Electronic Structures of Armchair GaN Nanoribbons by Chemical Functionalization under an Electric Field Effect
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
KAUST Grant NumberBAS/1/1319-01-01
Permanent link to this recordhttp://hdl.handle.net/10754/661022
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AbstractThe electronic and magnetic properties of oxygen- and sulfur-passivated one-dimensional armchair GaN nanoribbons (A-GaNNRs) are revealed using both firstprinciples 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 AGaNNRs 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.
CitationAlaal, N., & Roqan, I. S. (2020). Modulating Electronic Structures of Armchair GaN Nanoribbons by Chemical Functionalization under an Electric Field Effect. ACS Omega. doi:10.1021/acsomega.9b03841
SponsorsN.A. and I.S.R. gratefully acknowledge the supercomputing facility at King Abdullah University of Science and Technology (KAUST) for providing the computational resources to carry out this research work. This work was funded by the base fund BAS/1/1319-01-01.
PublisherAmerican Chemical Society (ACS)