Modulating Electronic Structures of Armchair GaN Nanoribbons by Chemical Functionalization under an Electric Field Effect
Type
ArticleAuthors
Alaal, NareshRoqan, Iman S.

KAUST Department
Material Science and Engineering ProgramPhysical Science and Engineering (PSE) Division
Semiconductor and Material Spectroscopy (SMS) Laboratory
KAUST Grant Number
BAS/1/1319-01-01Date
2020-01-08Online Publication Date
2020-01-08Print Publication Date
2020-01-21Submitted Date
2019-11-12Permanent link to this record
http://hdl.handle.net/10754/661022
Metadata
Show full item recordAbstract
The 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.Citation
Alaal, 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.9b03841Sponsors
N.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.Publisher
American Chemical Society (ACS)Journal
ACS OmegaAdditional Links
https://pubs.acs.org/doi/10.1021/acsomega.9b03841https://pubs.acs.org/doi/pdf/10.1021/acsomega.9b03841
ae974a485f413a2113503eed53cd6c53
10.1021/acsomega.9b03841