Modulation of electronic structure properties of C/B/Al-doped armchair GaN nanoribbons

• Published in: Molecular physics Vol. 118; no. 7; p. e1656833
• Main Authors: Guo, Chengkun, Chen, Tong, Xu, Liang, Li, Quan, Xu, Zhonghui, Long, Mengqiu
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis 02.04.2020; Taylor & Francis Ltd
• Subjects: Aluminum; armchair GaN nanoribbons; Density functional theory; Electronic structure; Energy gap; Gallium nitrides; Impurities; Nanoribbons; Semiconductors; The first principle method
• ISSN: 0026-8976; 1362-3028
• DOI: 10.1080/00268976.2019.1656833

The electronic structures of C/B/Al-doped armchair GaN nanoribbons (aGaNNRs) are systematically studied by using density functional theory. We find that the original aGaNNRs are direct band gap semiconductors and that the gaps monotonically decrease with increasing widths. Interestingly, the B- or Al-doped aGaNNRs are also direct-band gap semiconductors with a slightly larger gap than their undoped aGaNNRs, while the C-doped aGaNNRs display metallic characteristics with an impurity state across the Fermi level in band structures. The semiconducting or metallic behaviours of C/B/Al-doped aGaNNRs can be explained by  the orbital coupling between the extrinsic atom and primary Ga, N in their partial density of states. Our results show a useful way to modulate the band gaps of aGaNNRs. Using the density-functional theory, we performed a theoretical research to study the electronic structures of C/B/Al-doped armchair gallium nitride nanoribbons. The calculated band structures show that the perfect and original aGaNNRs are direct semiconductors regardless of ribbon widths, and gaps monotonically decrease with increasing the widths. The B/Al-doped aGaNNRs are semiconductors with a slightly larger gap, while metallic behavior presents in C-doped aGaNNRs with an impurity band across the EF. The results show a useful way to modulate the band gaps of aGaNNRs.