Izvestiya of Saratov University.

Physics

ISSN 1817-3020 (Print)
ISSN 2542-193X (Online)

For citation:

Barkov P. V., Slepchenkov M. M., Glukhova O. E. Influence of hole diameter and carbonyl groups on the electronic properties of thin films of perforated graphene with almost circular holes. Izvestiya of Saratov University. Physics , 2026, vol. 26, iss. 2, pp. 210-217. DOI: 10.18500/1817-3020-2026-26-2-210-217, EDN: UKFVOC

This is an open access article distributed under the terms of Creative Commons Attribution 4.0 International License (CC-BY 4.0).
Published online: 
30.06.2026
Full text:
download
(downloads: 8)
Language: 
Russian
Heading: 
Solid-state electronics, micro and nanoelectronics
Article type: 
Article
UDC: 
538.915
DOI: 
10.18500/1817-3020-2026-26-2-210-217
EDN: 
UKFVOC

Influence of hole diameter and carbonyl groups on the electronic properties of thin films of perforated graphene with almost circular holes

Autors: 
Barkov Pavel V., Saratov State University
Slepchenkov Mikhail Mikhailovich, Saratov State University
Glukhova Olga Evgen'evna, Saratov State University
Abstract: 

Background and Objectives: Perforated graphene is currently one of the most promising members of the carbon nanomaterial family due to its electronic, optical, catalytic, and sensor properties. Of particular interest to researchers is identifying patterns in controlling perforated graphene properties by modifying its atomic structure. The aim of this study is to establish patterns in the electronic properties of perforated graphene thin films with nearly circular holes of 1 nm, 1.5 nm, and 2 nm in diameter in the presence of carbonyl groups and hydrogen atoms on the perforated graphene surface. Materials and Methods: The study was conducted using the self-consistent charge density functional tight-binding method. All calculations were performed at a temperature of 300 K. Results: The thermodynamic stability of the perforated graphene films during functionalization has been assessed. The electronic properties are analyzed based on the calculated energy band diagrams. An analysis of charge transfer in the “Pperforated graphene PG + Carbonyl groups + Hhydrogen atoms” system has been conducted based on calculated Mulliken partial charge distributions across the atoms of the supercells of the studied films. A high sensitivity of the energy gap size of the perforated graphene films to functionalization has been demonstrated; for a hole diameter of 1 nm, the gap doubled compared to the clean surface of the perforated graphene films. Conclusion: Thus, hole size and edge functionalization are two important factors influencing the properties of perforated graphene. These results demonstrate that perforated graphene functionalized with carbonyl groups is a promising material for semiconductor devices.

Key words: 
band structure
energy gap
Fermi level
partial atomic charge
Acknowledgments: 
The research was supported by the Russian Science Foundation (project No. 25-72-00202, https://rscf.ru/project/25-72-00202/).
Reference: 
  1. Wang D., Dou Y., Zhang X., Bi K., Panneerselvam I. R., Sun H., Jiang X., Dai R., Song K., Zhuang H., Lu Y., Wang Y., Liao Y., Ding L., Nian Q. Manufacturing and applications of multi-functional holey two-dimensional nanomaterials – A Review. Nano Today, 2024, vol. 55, art. 102162. https://doi.org/10.1016/j.nantod.2024.102162
  2. Nazarian-Samani M., Haghighat-Shishavan S., Nazarian-Samani M., Kashani-Bozorg S. F., Ramakrishna S., Kim K.-B. Perforated two-dimensional nanoarchitectures for next-generation batteries: Recent advances and extensible perspectives. Progr. Mater. Sci., 2021, vol. 116, art. 100716. https://doi.org/10.1016/j.pmatsci.2020.100716
  3. Bai J., Zhong X., Jiang S., Duan X. Graphene nanomesh. Nature Nanotechnology, 2010, vol. 5, pp. 190–194. https://doi.org/10.1038/nnano.2010.8
  4. Yang J., Ma M., Li L., Zhang Y., Huang W., Dong X. Graphene nanomesh: New versatile materials. Nanoscale, 2014, vol. 6, pp. 13301–13313. https://doi.org/10.1039/C4NR04584J
  5. Rajput N. S., Zadjali S. A., Gutierrez M., Esawi A. M. K., Teneiji M. A. Synthesis of holey graphene for advanced nanotechnological applications. RSC Adv., 2021, vol. 11, pp. 27381–27405. https://doi.org/10.1039/d1ra05157a
  6. Ma R., Zhou Y., Bi H., Yang M., Wang J., Liu Q., Huang F. Multidimensional graphene structures and beyond: Unique properties, syntheses and applications. Progr. Mater. Sci., 2020, vol. 113, art. 100665. https://doi.org/10.1016/j.pmatsci.2020.100665
  7. Lin Y., Liao Y., Chen Zh., Connell J. W. Holey graphene: A unique structural derivative of graphene. Mater. Res. Lett., 2017, vol. 5, pp. 209–234. https://doi.org/10.1080/21663831.2016.1271047
  8. Liu T., Zhang L., Cheng B., Hu X., Yu J. Holey Graphene for Electrochemical Energy Storage. Cell Reports Phys. Sci., 2020, vol. 1, art. 100215. https://doi.org/10.1016/j.xcrp.2020.100215
  9. Yang C.-H., Huang P.-L., Luo X.-F., Wang C.-H., Li C., Wu Y.-H., Chang J.-K. Holey Graphene Nanosheets with Surface Functional Groups as High-Performance Supercapacitors in Ionic-Liquid Electrolyte. Chem. Sus. Chem., 2015, vol. 8, pp. 1779–1786. https://doi.org/10.1002/cssc.201500030
  10. Sammed K. A., Pan L., Asif M., Usman M., Cong T., Amjad F., Imran M. A. Reduced holey graphene oxide film and carbon nanotubes sandwich structure as a binder-free electrode material for supercapcitor. Sci. Rep., 2020, vol. 10, art. 2315. https://doi.org/10.1038/s41598-020-58162-9
  11. Su F., Zheng S., Liu F., Zhang X., Su F., Wu Z.-S. Nitrogen-doped holey graphene nanoscrolls for high-energy and high-power supercapacitors. Chin. Chem. Lett., 2021, vol. 32, pp. 914–917. https://doi.org/10.1016/j.cclet.2020.07.025
  12. Jeong J. H., Lee G.-W., Kim Y. H., Choi Y. J., Roh K. C., Kim K.-B. A holey graphene-based hybrid supercapacitor. Chem. Eng. J., 2019, vol. 378, art. 122126. https://doi.org/10.1016/j.cej.2019.122126
  13. Liu G., Jin W., Xu N. Graphene-based membranes. Chem. Soc. Rev., 2015, vol. 44, pp. 5016–5030. https://doi.org/10.1039/C4CS00423J
  14. Kim M., Safron N. S., Han E., Arnold M. S., Gopalan P. Fabrication and Characterization of Large-Area, Semiconducting Nanoperforated Graphene Materials. Nano Lett., 2010, vol. 10, pp. 1125–1131. https://doi.org/10.1021/nl9032318
  15. Liang X., Jung Y. S., Wu S., Ismach A., Olynick D. L., Cabrini S., Bokor J. Formation of Bandgap and Subbands in Graphene Nanomeshes with Sub-10 nm Ribbon Width Fabricated via Nanoimprint Lithography. Nano Lett., 2010, vol. 10, pp. 2454–2460. https://doi.org/10.1021/nl100750v
  16. Sun Q., Dai M., Hong J., Feng S., Wang C., Yuan Z. Graphene Nanopore Fabrication and Applications. Int. J. Mol. Sci., 2025, vol. 26, art. 1709. https://doi.org/10.3390/ijms26041709
  17. Esfandiar A., Kybert N. J., Dattoli E. N., Han G. H., Lerner M. B., Akhavan O., Irajizad A., Johnson A. T. C. DNA-decorated graphene nanomesh for detection of chemical vapors. Applied Physics Letters, 2013, vol. 103, art. 183110. https://doi.org/10.1063/1.4827811
  18. Chen Z., Zhang Y., Yang Y., Shi X., Zhang L., Jia G. Hierarchical nitrogen-doped holey graphene as sensitive electrochemical sensor for methyl parathion detection. Sens. Actuators B Chem., 2021, vol. 336, art. 129721. https://doi.org/10.1002/cssc.201501169
  19. Oswald W., Wu Z. Energy gaps in graphene nanomeshes. Phys. Rev. B, 2012, vol. 85, art. 115431. https://doi.org/10.1103/PhysRevB.85.115431
  20. Tang G., Zhang Z., Deng X., Fan Z., Zeng Y., Zhou J. Improved scaling rules for bandgaps in graphene nanomeshs. Carbon, 2014, vol. 76, pp. 348–356. https://doi.org/10.1016/j.carbon.2014.04.086
  21. Barkov P. V., Slepchenkov M. M., Glukhova O. E. Sensor properties of thin films of perforated graphene functionalized with COOH groups: DFTB study. Izvestiya of Saratov University. Physics, 2025, vol. 25, iss. 4, pp. 485–494 (in Russian). https://doi.org/10.18500/1817-3020-2025-25-4-485-494
  22. Barkov P. V., Slepchenkov M. M., Glukhova O. E. Influence of metric parameters on the electrical conductivity properties of thin films of perforated graphene functionalized with carboxyl groups. Technical Physics, 2025, vol. 95, iss. 5, pp. 954–960 (in Russian). https://doi.org/10.61011/JTF.2025.05.60286.464-24
  23. Elstner M., Porezag D., Jungnickel G., Elsner J., Haugk M., Frauenheim Th., Suhai S., Seifert G. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. Phys. Rev. B, 1998, vol. 58, pp. 7260–7268. https://doi.org/10.1103/PhysRevB.58.7260
  24. Aradi B., Hourahine B., Frauenheim Th. DFTB+, A sparse matrix-based implementation of the DFTB method. J. Phys. Chem. A, 2007, vol. 111, iss. 26, pp. 5678–5684. https://doi.org/10.1021/jp070186p
  25. Kohn W. Nobel Lecture: Electronic structure of matter – wave functions and density functionals. Reviews of Modern Physics, 1999, vol. 71, iss. 5, pp. 1253–1266. https://doi.org/10.1103/revmodphys.71.1253
  26. Winter A., Ekinci Y., Gölzhäuser A., Turchanin A. Freestanding carbon nanomembranes and graphene monolayers nanopatterned via EUV interference lithography. 2D Materials, 2019, vol. 6, art. 021002. https://doi.org/10.1088/2053-1583/ab0014
  27. Rabchinskii M. K., Saveliev S. D., Stolyarova D. Yu., Brzhezinskaya M., Kirilenko D. A., Baidakova M. V., Ryzhkov S. A., Shnitov V. V., Sysoev V. V., Brunkov P. N. Modulating nitrogen species via N-doping and post annealing of graphene derivatives: XPS and XAS examination. Carbon, 2021, vol. 182, pp. 593–604. https://doi.org/10.1016/j.carbon.2021.06.057
  28. Glukhova O. E., Barkov P. V. A new method for determining energetically favorable landing sites of carboxyl groups during the functionalization of graphene nanomesh. Letters on Materials, 2021, iss. 12, no. 4, pp. 392–396. https://doi.org/10.22226/2410-3535-2021-4-392-396
Received: 
18.02.2026
Accepted: 
07.04.2026
Published: 
30.06.2026
  • 13 reads