Diverse electronic, magnetic, optical and electronic transport properties of the penta-NiN2 nanoribbons: A frst-principles investigation

Nguyen Hai Dang; Pham Thi Bich Thao; Thai Van Thanh; Nguyen Thanh Tien

doi:10.15625/0868-3166/23002

Author affiliations

Authors

Nguyen Hai Dang Nam Can Tho University https://orcid.org/0009-0000-7727-6919
Pham Thi Bich Thao Can Tho University https://orcid.org/0000-0002-2290-9528
Thai Van Thanh Vinh Long University of Technology and Education
Nguyen Thanh Tien College of Natural Science, Can Tho University https://orcid.org/0000-0002-6678-3787

DOI:

https://doi.org/10.15625/0868-3166/23002

Abstract

In this work, the structural, electronic, optical, and electronic transport properties of the p-NiN₂ nanoribbons with four typical edge shapes of armchair–armchair (AA), sawtooth–sawtooth (SS), zigzag–armchair (ZA), and zigzag–zigzag (ZZ) are fully revealed by the key quantities developed from DFT calculations, including the formation energies, structural parameters, spin splitting electronic band structures, atom-projected density of states (PDOS), spatial spin density distribution, optical absorption spectra, I-V curves, transmission functions (T(E)), and spin filtering efficiency. As a result, all the p-NiN₂NR systems achieve a good structural stability. On the electronic characteristics, only the ZA8 configuration behaves as a ferromagnetic half-metal, while the other configurations all belong to ferromagnetic semiconductors. The origin of the magnetism is clarified by the spatial spin density distribution. The optical absorption spectra of the penta-NiN2 nanoribbon indicates that the absorption spectral region can be sensitively controlled by the widths and edge shapes. The I-V spectra evidence that the negative differential characteristics
and the spin filtering efficiency appear in the DAA7, DSS7, and DZA6 configurations, and only disappear in the DZZ7 configuration. The transmission function (T(E)) of the DAA7-up and the DSS7-up configurations shows a stronger negative differential effect than that of the DZA6-up and DZZ7-up configurations. In addition, the spin filtering efficiency (SFE) of the DAA7 and DSS7 configurations is much higher than that of the DZA6 and DZZ7 configurations. The essential electronic, optical, and electronic transport properties of the p-NiN2 nanoribbons controlled by edge shapes and widths are very promising for next-generation electronic, optoelectronic, and spintronic applications.

Downloads

Download data is not yet available.

References

[1] M. J. Molaei, M. Younas and M. Rezakazemi, A comprehensive review on recent advances in two-dimensional (2d) hexagonal boron nitride, ACS Applied Electronic Materials 3 (2021) 5165.

[2] S. Jana, A. Bandyopadhyay, S. Datta, D. Bhattacharya and D. Jana, Emerging properties of carbon based 2d material beyond graphene, Journal of Physics: Condensed Matter 34 (2021) 053001.

[3] S. Zhang, J. Zhou, Q. Wang, X. Chen and Y. Kawazoe, Penta-graphene: A new carbon allotrope, Proceedings of the National Academy of Sciences 112 (2015) 2372.

[4] Y. Ying, K. Fan, X. Luo and H. Huang, Predicting two-dimensional pentagonal transition metal monophosphides for efficient electrocatalytic nitrogen reduction, Journal of Materials Chemistry A 7 (2019) 11444.

[5] Y. Guo, J. Zhou, H. Xie, Y. Chen and Q. Wang, Screening transition metal-based polar pentagonal monolayers with large piezoelectricity and shift current, npj Computational Materials 8 (2022) 40.

[6] L. Liu, B. Jiang, D. Sun, H. Liu and Y. Xie, Ab initio high-throughput screening of transition metal double chalcogenide monolayers as highly efficient bifunctional catalysts for photochemical and photoelectrochemical water splitting, Journal of Materials Chemistry A 10 (2022) 14060.

[7] A. Lopez-Bezanilla and P. B. Littlewood, σ–π-band inversion in a novel two-dimensional material, The Journal of Physical Chemistry C 119 (2015) 19469.

[8] A. Bafekry, M. Faraji, M. M. Fadlallah, H. Jappor and N. Hieu, Ab-initio-driven prediction of puckered penta-like pdpsex (xo, s, te) janus monolayers: Study on the electronic, optical, mechanical and photocatalytic properties, Applied Surface Science 582 (2022) 152356.

[9] K. Zhao, Y. Guo, Y. Shen, Q. Wang and Y. Kawazoe, Penta-bcn: A new ternary pentagonal monolayer with intrinsic piezoelectricity, The Journal of Physical Chemistry Letters 11 (2020) 3501.

[10] K. Zhao, X. Li, S. Wang and Q. Wang, 2d planar penta-mn2 (m= pd, pt) sheets identified through structure search, Physical Chemistry Chemical Physics 21 (2019) 246.

[11] J.-H. Yuan, Y.-Q. Song, Q. Chen, K.-H. Xue and X.-S. Miao, Single-layer planar penta-x2n4 (x= ni, pd and pt) as direct-bandgap semiconductors from first principle calculations, Applied Surface Science 469 (2019) 456.

[12] H. Wang, Z. Chen and Z. Liu, Penta-cn2 revisited: Superior stability, synthesis condition exploration, negative poisson’s ratio and quasi-flat bands, Applied Surface Science 585 (2022) 152536.

[13] X. Li, F. Zhang, J. Li, Z. Wang and Z. Huang, Pentagonal cmxny6–m–n (m= 2, 3; n= 1, 2; x, y= b, n, al, si, p) monolayers: Janus ternaries combine omnidirectional negative poisson ratios with giant piezoelectric effects, The Journal of Physical Chemistry Letters 14 (2023) 2692.

[14] B. R. Sharma, A. Manjanath and A. K. Singh, Pentahexoctite: A new two-dimensional allotrope of carbon, Scientific Reports 4 (2014) 7164.

[15] S. Winczewski and J. Rybicki, Anisotropic mechanical behavior and auxeticity of penta-graphene: Molecular statics/molecular dynamics studies, Carbon 146 (2019) 572.

[16] S. B. Sharma, I. A. Qattan, S. Kc and A. M. Alsaad, Large negative poisson’s ratio and anisotropic mechanics in new penta-pbn monolayer, ACS Omega 7 (2022) 36235.

[17] W. Lei, S. Zhang, G. Heymann, X. Tang and J. Wen, A new 2d high-pressure phase of pdse2 with high-mobility transport anisotropy for photovoltaic applications, Journal of Materials Chemistry C 7 (2019) 2096.

[18] M. Bykov, E. Bykova, A. V. Ponomareva, F. Tasnadi and S. Chariton, Realization of an ideal cairo tessellation in nickel diazenide nin2: high-pressure route to pentagonal 2d materials, ACS Nano 15 (2021) 13539.

[19] R. Duan, C. Zhu, Q. Zeng, X. Wang and Y. Gao, Pdpse: Component-fusion-based topology designer of two-dimensional semiconductor, Advanced Functional Materials 31 (2021) 2102943.

[20] P. Li, J. Zhang, C. Zhu, W. Shen and C. Hu, Penta-pdpse: a new 2d pentagonal material with highly in-plane optical, electronic, and optoelectronic anisotropy, Advanced Materials 33 (2021) 2102541.

[21] R. Duan, Y. He, C. Zhu, X. Wang and C. Zhu, 2d cairo pentagonal pdps: Air-stable anisotropic ternary semiconductor with high optoelectronic performance, Advanced Functional Materials 32 (2022) 2113255.

[22] Y. Hu, X. Zhao, Y. Yang, W. Xiao and X. Zhou, Coordination engineering on novel 2d pentagonal nin2 for bifunctional oxygen electrocatalysts, Applied Surface Science 614 (2023) 156256.

[23] D.-Y. Sun, L.-H. Li, G.-T. Yuan, Y.-L. Ouyang and R. Tan, Enhanced oer catalytic activity of single metal atoms supported by the pentagonal nin2 monolayer: insight from density functional theory calculations, Physical Chemistry Chemical Physics 26 (2024) 6292.

[24] S. Wu, Q. Xie and W. Shi, First-principle prediction of penta-nin2 monolayer as electrode materials for na and k ion batteries, Chemical Physics Letters 837 (2024) 141066.

[25] M. Mahmoudi, D. König, X. Tan and S. C. Smith, Lithium intercalation in two-dimensional penta-nin2: insights from nin2/nin2 homostructure and g/nin2 heterostructure, Nanoscale 16 (2024) 3985.

[26] M. Li and X.-F. Wang, Adsorption behaviors of small molecules on two-dimensional penta-nin2 layers: implications for no and no2 gas sensors, ACS Applied Nano Materials 6 (2023) 6151.

[27] B. Rajbanshi, S. Sarkar, B. Mandal and P. Sarkar, Energetic and electronic structure of penta-graphene nanoribbons, Carbon 100 (2016) 118.

[28] N. T. Tien, P. T. B. Thao, V. T. Phuc and R. Ahuja, Electronic and transport features of sawtooth penta-graphene nanoribbons via substitutional doping, Physica E: Low-dimensional Systems and Nanostructures 114 (2019) 113572.

[29] T. Y. Mi, N. D. Khanh, R. Ahuja and N. T. Tien, Diverse structural and electronic properties of pentagonal sic2 nanoribbons: A first-principles study, Materials Today Communications 26 (2021) 102047.

[30] N. T. Tien, P. T. B. Thao and N. D. Khanh, Structural, magneto-electronic, and electric transport properties of pentagonal pdse2 nanoribbons: A first-principles study, Surface Science 728 (2023) 122206.

[31] K. Stokbro and K. Kaasbjerg, Semiempirical model for nanoscale device simulations, Physical Review B 82 (2010) 075420.

[32] S. Smidstrup and T. Markussen, Quantumatk: An integrated platform of electronic and atomic-scale modelling tools, Journal of Physics: Condensed Matter 32 (2019) 015901.

[33] M. Quinten, Optical properties of nanoparticle systems: Mie and beyond. John Wiley & Sons, 2010.

[34] S. Maekawa and T. Shinjo, Spin dependent transport in magnetic nanostructures. CRC Press, 2002.

[35] E. G. Emberly and G. Kirczenow, Molecular spintronics: spin-dependent electron transport in molecular wires, Chemical Physics 281 (2002) 311.

[36] N. T. Tien, P. T. B. Thao, V. T. Phuc and R. Ahuja, Electronic and transport features of sawtooth penta-graphene nanoribbons via substitutional doping, Physica E: Low-dimensional Systems and Nanostructures 114 (2019) 113572.

[37] Z. Zhu, Z. Zhang, D. Wang, X. Deng and Z. Fan, Magnetic structure and magnetic transport characteristics of nanostructures based on armchair-edged graphene nanoribbons, Journal of Materials Chemistry C 3 (2015) 9657.

[38] Y.-W. Son, M. L. Cohen and S. G. Louie, Half-metallic graphene nanoribbons, Nature 444 (2006) 347.

[39] F.-b. Zheng, C.-w. Zhang, S.-s. Yan and F. Li, Novel electronic and magnetic properties in n or b doped silicene nanoribbons, Journal of Materials Chemistry C 1 (2013) 2735.

[40] N. T. Tien, P. T. B. Thao, V. T. Phuc and R. Ahuja, Influence of edge termination on the electronic and transport properties of sawtooth penta-graphene nanoribbons, Journal of Physics and Chemistry of Solids 146 (2020) 109528.

[41] N. Taghizade and E. Faizabadi, Spin-filtering effects and negative differential resistance in n/b-doped zigzag silicon carbide nanoribbons with asymmetric edge hydrogenation, Materials Science and Engineering: B 271 (2021) 115253.

[42] X. Cui and J. Li, Multifunctional spintronic device based on zigzag sic nanoribbon heterojunction via edge asymmetric dual-hydrogenation, Physica E: Low-dimensional Systems and Nanostructures 138 (2022) 115253.