Structural Characteristics and Anisotropic Carrier Mobility of Two-dimensional Carbon Nitride C12N2
DOI:
https://doi.org/10.62051/ijmsts.v4n1.05Keywords:
First principles, Carbon nitrides, Structural Characteristics, Carrier MobilityAbstract
Two-dimensional (2D) carbon nitrides are attracting growing interest because of their structural diversities and distinctive electronic properties. A first principles investigation has been carried out on a new 2D carbon nitride C12N2 with orthorhombic lattice. The carbon nitride C12N2 shows medium electronic band gap of 1.01 eV, high carrier mobility about of 2.2×105 cm2V-1s-1, suggesting that it is a promising candidate used on short channel transistors. The strain behavior of C12N2 has been studied, revealing that it can endure a uni-axial strain or compression of up to ±10%. Furthermore, the band edge positions, effective masses and band gap are seriously changed under different level of strains. It suggests that appropriate tensile strain can effectively overcome the short channel effect in semiconductor device.
References
[1] Xu M., Liang T., Shi M., et al. Graphene-like two-dimensional materials [J]. Chemical Reviews, 2013, 113(5): 3766-3798. https://doi.org/10.1021/cr300263a
[2] Li Y., Xu L., Liu H., et al. Graphdiyne and graphyne: from theoretical predictions to practical construction [J]. Chemical Society Reviews, 2014, 43(8):2572-2586. https://doi.org/10.1039/c3cs60388a
[3] Chen M., Han X., Tang K.. Topological regulations of Stone-Wales graphene [J]. Carbon, 2024, 226(000):15. https://doi.org/10.1016/j.carbon.2024.119163
[4] Wang Hai‐Rui, Hou En‐Hui, Xu N., et al. Photoelectrochemical Solution Gated Graphene Field‐Effect Transistor Functionalized by Enzymatic Cascade Reaction for Organophosphate Detection [J]. Small, 2024, 20(44). https://doi.org/10.1002/smll.202402655
[5] Novoselov K. S., Geim A. K., Morozov S. V., et al. Two-Dimensional Gas of Massless Dirac Fermions in Graphene [J]. Nature, 2005. https://doi.org/10.1038/nature04233
[6] Zhang H., Xia Y., Bu H., et al. Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability [J]. Journal of Applied Physics, 2013, 113(4):183103. https://doi.org/10.1063/1.4789635
[7] Xu Z., Lv X., Li J., et al. A promising anode material for sodium-ion battery with high capacity and high diffusion ability: graphyne and graphdiyne [J]. RSC Advances, 2016, 6. https://doi.org/10.1039/C6RA01870J
[8] Mortazavi B., Rahaman O., Rabczuk T., et al. Thermal conductivity and mechanical properties of nitrogenated holey graphene [J]. Carbon, 2016, 106:1-8. https://doi.org/10.1016/j.carbon.2016.05.009
[9] Niu P., Yin L. C., Yang Y. Q., et al. Increasing the Visible Light Absorption of Graphitic Carbon Nitride (Melon) Photocatalysts by Homogeneous Self-Modification with Nitrogen Vacancies [J]. Advanced Materials, 2015, 26(47):8046-8052. https://doi.org/10.1002/adma.201404057
[10] Tian J., Liu Q., Ge C., et al. Ultrathin graphitic carbon nitride nanosheets: a low-cost, green, and highly efficient electrocatalyst toward the reduction of hydrogen peroxide and its glucose biosensing application [J]. Nanoscale, 2013, 5(19):8921-8924. https://doi.org/10.1039/c3nr02031b
[11] Ran J., Ma T. Y., Gao G., et al. Porous P-doped graphitic carbon nitride nanosheets for synergistically enhanced visible-light photocatalytic H2 production [J]. Energy & Environmental Science, 2015, 8(12):3708-3717. https://doi.org/10.1039/C5EE02650D
[12] Wu M., Wang Q., Sun Q., et al. Functionalized Graphitic Carbon Nitride for Efficient Energy Storage [J]. The Journal of Physical Chemistry C, 2013, 117(12):6055–6059. https://doi.org/10.1021/jp311972f
[13] Yu Lijuan, Zhang Xiaohu, Zhuang Chuansheng, et al. Syntheses of asymmetric zinc phthalocyanines as sensitizer of Pt-loaded graphitic carbon nitride for efficient visible/near-IR-light-driven H2 production [J]. Physical Chemistry Chemical Physics, 2014, 16(9):4106-4114. https://doi.org/10.1039/c3cp54316a
[14] Shinde S. S., Sami A., Lee J. H. Electrocatalytic hydrogen evolution using graphitic carbon nitride coupled with nanoporous graphene co-doped by S and Se [J]. Journal of Materials Chemistry A, 2015, 3(24):12810-12819. https://doi.org/10.1039/c5ta02656c
[15] Sui Y., Liu J., Zhang Y., et al. Dispersed conductive polymer nanoparticles on graphitic carbon nitride for enhanced solar-driven hydrogen evolution from pure water [J]. Nanoscale, 2013, 5(19):9150-9155. https://doi.org/10.1039/c3nr02413j
[16] Jürgen Hafner. Ab-initio simulations of materials using VASP: Density-functional theory and beyond [J]. Journal of Computational Chemistry, 2008, 29(13):2044-2078. https://doi.org/10.1002/jcc.21057
[17] Perdew J. P., Burke K., Ernzerhof M. Generalized Gradient Approximation Made Simple [J]. Physical Review Letters, 1998, 77(18):3865-3868. https://doi.org/10.1103/PhysRevLett.77.3865
[18] Deak P., Aradi B., Frauenheim T., et al. Accurate defect levels obtained from the HSE06 range-separated hybrid functional [J]. Physical review. B, Condensed matter, 2010, 81 (15): 2149-2149. https://doi.org/10.1103/PhysRevB.81.153203
[19] Togo A. First-principles Phonon Calculations with Phonopy and Phono3py [J]. Journal of the Physical Society of Japan, 2023. https://doi.org/10.7566/jpsj.92.012001
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