Hydrogenation effects on the thermal and magnetic properties of mono- and bilayer graphene
Source abstract
Abstract
In the present study, the nearest-neighbor tight-binding model has been employed to calculate the density of states (DOS), electronic heat capacity (EHC), and Pauli magnetic susceptibility (PMS) of hydrogenated systems, namely monolayer graphone and graphane, bilayer graphone–graphene, and bilayer graphane–graphene. Then, the results have been compared with that of monolayer and simple bilayer graphene. It was found that the behaviors of hydrogenated systems differ from those of monolayer and bilayer graphene near the Fermi Level. Also, monolayer graphone and bilayer graphone–graphene exhibit a high peak near the Fermi level. Graphane monolayer, on the other hand, has no states around the Fermi level. Furthermore, bilayer graphane–graphone, similar to graphene, is a semimetal. Also, Schottky anomaly peaks in the EHC curves and crossovers in the PMS curves can be observed, which have divided the domain into two regions of low and high temperature. Compared to hydrogenated systems, the Schottky anomaly in graphene monolayer and bilayer graphene occurred at lower temperatures, while the PMS of monolayer graphone and bilayer graphone–graphene were faster than other systems in reaching the crossover. From the theoretical standpoint, these phenomena are due to the proportional relation of the PMS and EHC with the DOS.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Graphene research and applications · Thermal properties of materials · Thermal Radiation and Cooling Technologies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (50)
Show source-provided references
1. Novoselov KS, Geim AK, Morozov SV, Jiang D, Katsnelson MI, Grigorieva IV, Dubonos SV, Firsov AA (2005) Two-dimensional gas of massless Dirac fermions in graphene. Nature 438:197–20010.1038/nature04233 ↗
2. Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV, Grigorieva IV, Firsov AA (2004) Electric field effect in atomically thin carbon films. Science 306:666–66910.1126/science.1102896 ↗
3. Castro Neto AH, Guinea F, Peres NMR, Novoselov KS, Geim AK (2009) The electronic properties of graphene. Rev Mod Phys 81:10910.1103/RevModPhys.81.109 ↗
4. Soldano C, Mahmood A, Dujardin E (2010) Production, properties and potential of graphene. Carbon 48:2127–215010.1016/j.carbon.2010.01.058 ↗
5. Angel J, Guillen S, Guinea F (2020) Electron heating and mechanical properties of graphene. Phys Rev B 101:06010210.1103/PhysRevB.101.060102 ↗
6. Boukhvalov DW, Katsnelson MI (2009) Chemical functionalization of graphene. J Phys Condens Matter 21:34420510.1088/0953-8984/21/34/344205 ↗
7. Sevincli H, Sevik C, Cagin T, Cuniberti G (2013) A bottom-up route to enhance thermoelectric figures of merit in graphene nanoribbons. Sci Rep 3:1–6
8. Wakabayashi K, Sasaki KI, Nakanishi T, Enoki T (2010) Electronic states of graphene nanoribbons and analytical solutions. Sci Technol Adv Mater 11:05450410.1088/1468-6996/11/5/054504 ↗
9. Elias DC, Nair RR, Mohiuddin TMG, Morozov SV, Blake P, Halsall MP, Ferrari AC, Boukhvalov DW, Katsnelson MI, Geim AK, Novoselov KS (2009) Control of graphene’s properties by reversible hydrogenation: evidence for graphane. Science 323:610–61310.1126/science.1167130 ↗
10. Shih PH, Do TN, Gumbs G, Lin MF (2020) Electronic and optical properties of doped graphene. Phys E 118:11389410.1016/j.physe.2019.113894 ↗
11. Mousavi H, Khodadadi J, Grabowski M (2017) Semiconducting behavior of substitutionally doped bilayer graphene. Phys B 530:90–9410.1016/j.physb.2017.11.018 ↗
12. Zhou J, Wang Q, Sun Q, Chen XS, Kawazoe Y, Jena P (2009) Ferromagnetism in semihydrogenated graphene sheet. Nano Lett 9:3867–387010.1021/nl9020733 ↗
13. Wu M, Burton JD, Tsymbal EY, Zeng XC, Jena P (2013) Hydroxyl-decorated graphene systems as candidates for organic metal-free ferroelectrics, multiferroics, and high-performance proton battery cathode materials. Phys Rev B 87:08140610.1103/PhysRevB.87.081406 ↗
14. Sofo JO, Chaudhari AS, Barber GD (2007) Graphane: a two-dimensional hydrocarbon. Phys Rev B 75:15340110.1103/PhysRevB.75.153401 ↗
15. Zhou J, Sun Q (2012) How to fabricate a semihydrogenated graphene sheet? A promising strategy explored. Appl Phys Lett 101:07311410.1063/1.4746756 ↗
16. Costamagna S, Neek-Amal M, Los JH, Peeters FM (2012) Thermal rippling behavior of graphane. Phys Rev B 86:04140810.1103/PhysRevB.86.041408 ↗
17. Leenaerts O, Partoens B, Peeters FM (2009) Hydrogenation of bilayer graphene and the formation of bilayer graphane from first principles. Phys Rev B 80:24542210.1103/PhysRevB.80.245422 ↗
18. Schwierz F (2010) Graphene transistors. Nat Nanotech 5:48710.1038/nnano.2010.89 ↗
19. Brumfiel G (2009) Graphene gets ready for the big time. Nature 458:390–39110.1038/458390a ↗
20. Balog R, Jorgensen B, Nilsson L, Andersen M, Rienks E, Bianchi M, Fanetti M, Lagsgaard E, Baraldi A, Lizzit S, Sljivancanin Z (2010) Bandgap opening in graphene induced by patterned hydrogen adsorption. Nat mater 9:315–31910.1038/nmat2710 ↗
21. Haberer DVVD, Vyalikh DV, Taioli S, Dora B, Farjam M, Fink J, Marchenko D, Pichler T, Ziegler K, Simonucci S, Dresselhaus MS (2010) Tunable band gap in hydrogenated quasi-free-standing graphene. Nano Lett 10:3360–336610.1021/nl101066m ↗
22. Kharche N, Nayak SK (2011) Quasiparticle band gap engineering of graphene and graphone on hexagonal boron nitride substrate. Nano Lett 11:5274–527810.1021/nl202725w ↗
23. Xie L, Wang X, Lu J, Ni Z, Luo Z, Mao H, Wang R, Wang Y, Huang H, Qi D, Liu R, Yu T, Shen Z, Wu T, Peng H, Özyilmaz B, Loh K, Wee ATS, Ariando Chen W (2011) Room temperature ferromagnetism in partially hydrogenated epitaxial graphene. Appl Phys Lett 98:193113910.1063/1.3589970 ↗
24. Feng L, Zhang WX (2012) The structure and magnetism of graphone. AIP Adv 2:04213810.1063/1.4766937 ↗
25. Boukhvalov DW (2010) Stable antiferromagnetic graphone. Phys E 43:199–20110.1016/j.physe.2010.07.015 ↗
26. Gmitra M, Kochan D, Fabian J (2013) Spin-orbit coupling in hydrogenated graphene. Phys Rev Lett 110:24660210.1103/PhysRevLett.110.246602 ↗
27. Pujari BS, Gusarov S, Brett M, Kovalenko A (2011) Single-side-hydrogenated graphene: Density functional theory predictions. Phys Rev B 84:04140210.1103/PhysRevB.84.041402 ↗
28. Podlivaev AI, Openov LA (2011) On the thermal stability of graphone. Semiconductors 45:958–96110.1134/S1063782611070177 ↗
29. Kaxiras E (2003) Atomic and electronic structure of solids. Cambridge University Press, Cambridge10.1017/CBO9780511755545 ↗
30. Ashcroft WN, Mermin ND (1976) Solid state physics. Harcout college Publishers, New York
31. Grosso G, Parravicini GP (2000) Solid state physics. Academic Press, New York
32. Mousavi H, Jalilvand S, Kurdestany JM, Grabowski M (2017) Electron doping effects on the electrical conductivity of zigzag carbon nanotubes and corresponding unzipped armchair graphene nanoribbons. Phys E 94:87–9110.1016/j.physe.2017.07.026 ↗
33. Mousavi H, Khodadadi J (2015) Graphene to graphane: two-band approach. Superlattice Microst 88:434–44110.1016/j.spmi.2015.10.007 ↗
34. Kittel C (2004) Introduction to solid state physics, 8th edn. Wiley, New York
35. Mousavi H, Khodadadi J, Grabowski M (2015) Electronic properties of long DNA nanowires in dry and wet conditions. Solid State Commun 222:42–4810.1016/j.ssc.2015.08.015 ↗
36. Nolting W, Ramakanth A (2009) Quantum theory of magnetism. Springer, New York10.1007/978-3-540-85416-6 ↗
37. Mousavi H, Jalilvand S (2019) Electrical and thermal conductivities of few-layer armchair graphene nanoribbons. Euro Phys J B 92:1–1110.1140/epjb/e2018-90581-x ↗
38. Mousavi H, Jalilvand S, Mirzaei F (2019) Magnetic and thermal characteristics of armchair graphene nanoribbons in the two-band Harrison model. J Magn Magn Mater 469:405–41010.1016/j.jmmm.2018.08.064 ↗
39. Sohrabi Sani S, Mousavi H, Asshabi M, Jalilvand S (2020) Electronic properties of graphyne and graphdiyne in tight-binding model. ECS J Solid State Sci Tech 9:03100310.1149/2162-8777/ab801b ↗
40. Mousavi H, Khodadadi J, Kurdestany JM, Yarmohammadi Z (2016) Electrical and thermal conductivities of the graphene, boron nitride and silicon boron honeycomb monolayers. Phys Lett A 380:3823–382710.1016/j.physleta.2016.09.043 ↗
41. Mousavi H, Jalilvand S, Kurdestany JM (2016) Pauli magnetic susceptibility of bilayer graphene and hexagonal boron-nitride. Phys B 502:132–13910.1016/j.physb.2016.08.049 ↗
42. Jalilvand S, Mousavi H (2020) Multi-band tight-binding model of $${\rm MoS}2$$ monolayer. J Elec Mater 49:3599–360810.1007/s11664-020-08069-y ↗
43. Bruus H, Flensberg K (2004) Many-body quantum theory in condensed matter physics: an introduction. Oxford University Press, Oxford10.1093/oso/9780198566335.001.0001 ↗
44. Karlicky F, Zboril R, Otyepka M (2012) Band gaps and structural properties of graphene halides and their derivates: a hybrid functional study with localized orbital basis sets. J Chem Phys 137:03470910.1063/1.4736998 ↗
45. Karlicky F, Otyepka M (2013) Band gaps and optical spectra of chlorographene, fluorographene and graphane from $${\rm G}0{\rm W}0$$, $${\rm GW}0$$ and GW calculations on top of PBE and HSE06 orbitals. J Chem Theory Comput 9:4155–416410.1021/ct400476r ↗
46. Hu JQ, Xu LH, Wu SQ, Zhu ZZ (2019) Electronic and optical properties of graphane, silicane, MoS2 homo-bilayers and hetero-bilayers. Curr Appl Phys 19:1222–123210.1016/j.cap.2019.07.014 ↗
47. Son J, Lee S, Kim SJ, Park BC, Lee HK, Kim S, Kim JH, Hong BH, Hong J (2016) Hydrogenated monolayer graphene with reversible and tunable wide band gap and its field-effect transistor. Nat Commun 7:1–710.1038/ncomms13261 ↗
48. Schleder GR, Marinho E Jr, Baquiao DJ, Celaschi YM, Gollino F, Dalpian GM, Autreto PA (2020) Tuning hydrogen adsorption and electronic properties from graphene to fluorographone. Phys Rev Mater 4:07400510.1103/PhysRevMaterials.4.074005 ↗
49. Li S, Li J, Wang Y, Yu C, Li Y, Duan W, Wang Y, Zhang J (2020) Electric-Field Control of Giant On/Off Current Ratio in Graphene Through Reversible Hydrogenation. arXiv preprint arXiv:2008.09749
50. Li H, Papadakis R, Hussain T, Karton A, Liu J (2020) Moiré patterns arising from bilayer graphone/graphene superlattice. Nano Res 13:1060–106410.1007/s12274-020-2744-6 ↗