The absorption of transition metal atoms in g-C6N6 nanoribbon induces narrow band gap semiconductor with magnetism

Yin, Maoye; Fan, Dong; Wang, Wenwen; Li, Hengshuai; Hu, Haiquan; Guo, Feng; Feng, Zhenbao; Li, Jun; Zhang, Dong; Zhu, Minghui; Tan, Xiang-Yang; Wang, Keyuan

doi:10.1016/j.physb.2023.415158

Cited by 6 publications

(4 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Although the magnetic atoms in the structure exhibit an ordered arrangement between adjacent magnetic atoms, the opposite alignment of adjacent magnetic moments results in weak magnetism. Figure 2(c) represents the nonmagnetic (NM) coupling state, where no initial magnetic moments are set, and in this case, the magnetic moments are not retained [26]. Energy calculations were performed for the three states, and the energy of the FM coupling was state set as the reference point and considered as 0 eV.…”

Section: Resultsmentioning

confidence: 99%

“…66 is the energy of the h-BC 2 N/g-C 6 N 6 nanoribbon, and E X is the energy of the individual adsorbed atom. The adsorption energy measures adsorption capacity and depends on the strength of the interaction forces between the adsorbed atom and the adsorbed structure [26]. The magnitude of the adsorption energy determines the stability of the overall structure after adsorption.…”

Section: Resultsmentioning

confidence: 99%

“…The plane wave cutoff energy was set to 600 eV. The valence electrons for each atom were considered, including the boron atom (2s 2 2p 1 ), carbon atom (2s 2 2p 2 ), nitrogen atom (2s 2 2p 3 ), aluminum atom (3s 2 3p 1 ), silicon atom (3s 2 3p 2 ), phosphorus atom (3s 2 3p 3 ) and hydrogen atom (1s 1 ) [26]. To avoid interactions between neighboring nanoribbons, vacuum layers with a thickness of 20 Å were added in the x and z directions.…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

“…To address this issue, scientists have employed methods such as doping, adsorption, and edge saturation with different atoms to modulate the properties of 2D materials [25]. For example, g-C 6 N 6 nanoribbons, initially wide band gap semiconductors, can exhibit magnetism and transform into narrow band gap semiconductors by adsorbing transition metal atoms such as Fe and Mn, which facilitates electron transitions [26]. Tang et al predicted that C-doped semi-bare ZBNNRs would transition from semiconductor to half-metal or even metal.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Light elements adsorption modulates the electronic structure of h-BC₂N/g-C₆N₆ nanoribbons

Yin,

Fan,

Tan

et al. 2024

Phys. Scr.

View full text Add to dashboard Cite

The electronic properties of h-BC2N / g-C6N6 nanoribbons were calculated using the first principles method. Three states of ferromagnetic, antiferromagnetic, and paramagnetic coupling were set. The energy of the ferromagnetic coupling state was found to be the lowest, indicating that the final stable state was the ferromagnetic coupling state. The thermodynamic stability was also verified in the ferromagnetic coupling state. The h-BC2N / g-C6N6 nanoribbons itself is magnetic with a magnetic moment of 2μB and is a direct narrow band gap semiconductor material. In order to change the electronic properties, six different atoms (B, C, N, Al, Si, P) were adsorbed in the h-BC2N / g-C6N6 nanoribbon, and their band structure and charge density were studied. The results show that the adsorption of different atoms in h-BC2N / g-C6N6 nanoribbons will produce different results. Among them, the adsorption of N and P atoms changes its properties from a semiconductor to a half-metal, which can generate a 100% polarized current in the Fermi surface. This provides more development directions for spintronics devices.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methods and Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Light elements adsorption modulates the electronic structure of h-BC₂N/g-C₆N₆ nanoribbons

Yin,

Fan,

Tan

et al. 2024

Phys. Scr.

View full text Add to dashboard Cite

show abstract

Electronic structure regulation of AlN/SiC nanoribbons through edge passivation with different atoms and doping with various transition metal atoms

Yin,

Tan,

Wang

et al. 2025

Chinese Journal of Physics

View full text Add to dashboard Cite

Potential application in the photocatalysis field of a carbon nitrogen material and methods to improve photocatalytic efficiency

Yin,

Tan,

Wang

et al. 2024

Diamond and Related Materials

View full text Add to dashboard Cite

The absorption of transition metal atoms in g-C6N6 nanoribbon induces narrow band gap semiconductor with magnetism

Cited by 6 publications

References 38 publications

Light elements adsorption modulates the electronic structure of h-BC₂N/g-C₆N₆ nanoribbons

Light elements adsorption modulates the electronic structure of h-BC₂N/g-C₆N₆ nanoribbons

Electronic structure regulation of AlN/SiC nanoribbons through edge passivation with different atoms and doping with various transition metal atoms

Potential application in the photocatalysis field of a carbon nitrogen material and methods to improve photocatalytic efficiency

Contact Info

Product

Resources

About

The absorption of transition metal atoms in g-C6N6 nanoribbon induces narrow band gap semiconductor with magnetism

Cited by 6 publications

References 38 publications

Light elements adsorption modulates the electronic structure of h-BC2N/g-C6N6 nanoribbons

Light elements adsorption modulates the electronic structure of h-BC2N/g-C6N6 nanoribbons

Electronic structure regulation of AlN/SiC nanoribbons through edge passivation with different atoms and doping with various transition metal atoms

Potential application in the photocatalysis field of a carbon nitrogen material and methods to improve photocatalytic efficiency

Contact Info

Product

Resources

About

Light elements adsorption modulates the electronic structure of h-BC₂N/g-C₆N₆ nanoribbons

Light elements adsorption modulates the electronic structure of h-BC₂N/g-C₆N₆ nanoribbons