ОПТИЧЕСКИЕ СВОЙСТВА НИЗКОРАЗМЕРНЫХ СИСТЕМ: МЕТОДЫ ТЕОРЕТИЧЕСКОГО ИССЛЕДОВАНИЯ 2D МАТЕРИАЛОВ

Гетероструктуры на основе графена и двумерных пленок наноструктурированных ферромагнитных оксидов переходных металлов перспективны для разработки новых многофункциональных материалов для элементов памяти, элементов квантового компьютера, анодов литий-ионных батарей, (фото) катализаторов, суперконденсаторов, транзисторов, сенсорных материалов, солнечных панелей, топливных элементов, электрохромных устройств. Большой объем публикаций посвящен графену и гетероструктурам на его основе и, главным образом, процессам их синтеза из гибридных структур. Методы теоретического исследования оптических свойств двумерных пленочных материалов, несмотря на их разнообразие, требуют совершенствования. Следовательно, в статье представлены методы теоретического исследования оптических свойств двумерных гибридных пленочных структур в сочетании с методом ab-initio.

1. Wang Q. H., Kalantar-Zadeh K., Kis A., Coleman J. N. & Strano M. S. Electronics and optoelectronics of twodimensional transition metal dichalcogenides // Nat. Nanotechnol. – 2012. – Vol.7. – P. 699–712.

2. Geim A. K. & Grigorieva I. V. A comprehensive review of stacking 2DLMs into diverse vdWHs. Van der Waals heterostructures // Nature. – 2013. – Vol. 499. – P. 419– 425.

3. Andres, C.-G. [et al.] Deterministic transfer of twodimensional materials by all-dry viscoelastic stamping. 2D Mater. – 2014.– Vol. 1. – P. 011002.

4. Halim U. [et al.] A rational design of cosolvent exfoliation of layered materials by directly probing liquid–solid interaction // Nat. Commun. – 2013. – Vol. 4. – P. 2213.

5. Ye J. [et al.] Superconducting dome in a gate-tuned band insulator // Science. – 2012. – Vol. 338. – P.1193–1196.

6. Feng Q. [et al.] Growth of MoS2(1–x) Se2x (x=0.41–1.00) monolayer alloys with controlled morphology by physical vapor deposition // ACS Nano. – 2015. – Vol. 9. – P. 7450–7455.

7. Cao Y.Unconventional superconductivity in magic-angle graphene superlattices // Nature. – 2018. – Vol. 556. – P. 43.

8. Cao Y.Correlated insulator behaviour at half-filling in magic-angle graphene superlattices // Nature. – 2018. – Vol. 556. – P. 80.

9. Petoukhoff C. E., Kosar S., Goto M., Bozkurt I., Chhowalla M., and Dani K. M. Charge transfer dynamics in conjugated polymer/MoS2 organic/2D heterojunctions // Mol. Syst. Des. Eng. – 2019. –Vol. 4. – P. 929–938.

10. Petoukhoff C. E., Krishna M. B. M., Voiry D., Bozkurt I., Deckoff-Jones S., Chhowalla M., O’Carroll D.M., and Dani K. M. Ultrafast Charge Transfer and Enhanced Absorption in MoS2-Organic van der Waals Hetero-junctions Using Plasmonic Metasurfaces // ACS Nano. – 2016. – Vol. 10. – P.9899-9908.

11. Karmakar A., Al-Mahboob A., Petoukhoff C. E., Kravchyna O., Chan N. S., Taniguchi T., Watanabe K., and Dani K. M. Dominating Interlayer Resonant Energy Transfer in Type-II 2D Heterostructure // ACS Nano. – 2022. – Vol. 16. – P. 3861–3869.

12. Gusynin V.P., Sharapov S.G., Carbotte J.P. Magneto-optical conductivity in graphene // J. Phys. Condens. Matter. – 2006. – Vol. 13. – P. 026222.

13. Hanson G.W. Dyadic Green’s functions for an anisotropic, non-local model of biased graphene // IEEE Trans Antennas Propag. – 2008. – Vol. 5. – P. 747–57.

14. Gusynin V.P., Sharapov S.G., Carbotte J.P. On the universal ac optical background in graphene // New. J.Phys. – 2009. – Vol. 11. – P. 095013.

15. Dressel M., Gruner G. Electrodynamics of Solids. Cambridge University Press, Cambridge,UK. – 2002. – P. 148.

16. Sounas D.L., Calos C. Gyrotropy and nonreciprocity of graphene for microwave applications // IEEE Trans Microw Theory Tech. – 2012. – Vol. 60. – P. 901–14.

17. Acerce M., Voiry D., Chhowalla M. Metallic 1T phase MoS2 nanosheets as supercapacitor electrode materials // Nature Nanotechnology. – 2015. – Vol. 10. – No. 4. – P. 313–318.

18. Cook J.B., Kim H., Lin T.C., Lai C., Dunn B., Tolbert S.H. Oxygen vacancies enhance pseudocapacitive charge storage properties of MoO3− x // Adv. Energy Mater. – 2017. – Vol. 7. – No. 2. – P. 1601283.

19. Gigot J A., Fontana M., Serrapede M., Castellino M., Bianco S., Armandi M., Bonelli B., Pirri C.F., Tresso E., Rivolo P. Mixed 1T-2H Phase MoS2/Reduced Graphene Oxide as Active Electrode for Enhanced Supercapacitive Performance // ACS Appl. Mater. Interfaces. – 2016. – Vol. 8. – No. 48. – P. 32842–32852.

20. Usama Arshad M., Dutta D., Sin Y.Y., Hsiao S.W., Wu C.Y., Chang B.K., Dai L., Su C.Y. Synthesis of 2D Molybdenum Disulfide (MoS2) for enhancement of mechanical and electrical properties of polystyrene (PS) polymer // Carbon. – 2022. – Vol. 195. – P. 141–15.

21. Kohn W., Sham L. J. Self-Consistent Equations Including Exchange and Correlation Effects // Phys. Rev. – 1965. – Vol. 1133. – P. 140.

22. Becke A.D. Density‐functional thermochemistry. III. The role of exact exchange // J. Chem. Phys. – 1993. – Vol. 98. – No. 7. – P. 5648.

23. Lee C., Yang W., Parr R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density // Phys. Rev. – 1988. – Vol. 785. – P. 37.

24. Engel E., Vosko S. H. Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximations// Phys. Rev. – 1993. – Vol. 13164. – No. 2. – P. 47.

25. Capelle K. Variational calculation of many-body wave functions and energies from density functional theory // J. Chem. Phys. – 2003. – Vol. 1285, No. 3. – P. 119.

26. Zunger A. Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations // Phys. Rev. Lett. – 2009. – Vol. 016402. – P. 102.

27. Lany S., Zunger A. Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs // Phys. Rev. – 2008. – Vol. 78. – P. 235104.

28. Sten Haastrup, Mikkel Strange [et al.] The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals : 2D Materials – 5. – 042002. – 2018. https://cmr.fysik.dtu.dk/c2db/c2db.html

29. Satio R., Hofman M., Dresselhaus G. Raman spectroscopy of graphene and carbon nanotubes //Adv.Phys. – 2011. – Vоl. 60. – No. 3. – P. 413.

30. Cai Q., Scullion D., Fallin A., Watanabe K. Raman signature and phonon dispersion of automatically thin baron nitride // Nanoscale. – 2017. – Vol. 9. – No. 9. – P. 3059– 3067.

31. Dewandre A., Verstracte M.J., Grobert N. Spectroccopic properties of few layered thin chalcogenides // J. Phys. Mater. – 2015. – Vol. 2. – No. 4. – P. 044005.

32. Taghizadeh A., Leffers U., Pedersen T.G., Kristian S.A library of ab initio Raman spectra for automated identification of 2D materials // Con. materials – 2020. Vol. 7. – P. 15–33.

33. Borqvist P., Alkauskas A., Pasquarello A. Magnetoelectric effect at the Fe3O4/BaTiO3 (001) interface: A first-principles study // Phys. Rev. – 2008. – Vol. 76. – P. 075203.

34. Kowalski P. M., Camellone M. F., Nair N. N., Meyer B., Marx D. Charge Localization Dynamics Induced by Oxygen Vacancies on the TiO2(110) Surface // Phys. Rev. Lett. – 2010. – Vol. 146405. – P. 105.

35. Stausholm-Mоller J., Kristoffersen H. H., Hinnenmann B., Madsen G. K. H., Hammer B. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density // J. Chem. Phys. – 2010. – Vol. 133. – P. 144708.

36. Di Valentin C., Pacchioni G., Selloni A. Phys. Electronic Structure of Defect States in Hydroxylated and Reduced Rutile TiO2 (110) Surfaces // Rev. Lett. – 2006. – Vol. 166803. – P. 97.

37. Hedin L. New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem // Phys. Rev. – 1965. – Vol. 139. – P. 796.