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Chin. Phys. B, 2017, Vol. 26(2): 026502    DOI: 10.1088/1674-1056/26/2/026502

Orbital electronic heat capacity of hydrogenated monolayer and bilayer graphene

Mohsen Yarmohammadi
Young Researchers and Elite Club, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran
Abstract  The tight-binding Harrison model and Green's function approach have been utilized in order to investigate the contribution of hybridized orbitals in the electronic density of states (DOS) and electronic heat capacity (EHC) for four hydrogenated structures, including monolayer chair-like, table-like, bilayer AA- and finally AB-stacked graphene. After hydrogenation, monolayer graphene and bilayer graphene are behave as semiconducting systems owning a wide direct band gap and this means that all orbitals have several states around the Fermi level. The energy gap in DOS and Schottky anomaly in EHC curves of these structures are compared together illustrating the maximum and minimum band gaps are appear for monolayer chair-like and bilayer AA-stacked graphane, respectively. In spite of these, our findings show that the maximum and minimum values of Schottky anomaly appear for hydrogenated bilayer AA-stacked and monolayer table-like configurations, respectively.
Keywords:  hydrogenated monolayer and bilayer graphene      Harrison model      electronic heat capacity      density of states      Green's function  
Received:  12 October 2016      Revised:  11 November 2016      Accepted manuscript online: 
PACS:  65.40.Ba (Heat capacity)  
  73.22.Pr (Electronic structure of graphene)  
  65.80.Ck (Thermal properties of graphene)  
  74.20.Pq (Electronic structure calculations)  
Corresponding Authors:  Mohsen Yarmohammadi     E-mail:

Cite this article: 

Mohsen Yarmohammadi Orbital electronic heat capacity of hydrogenated monolayer and bilayer graphene 2017 Chin. Phys. B 26 026502

[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V and Firsov A A 2004 Science 306 666
[2] Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V and Firsov A A 2005 Nature 438 197
[3] Novoselov K S, Jiang D, Schedin F, Booth T J, Khotkevich V V, Morozov S V and Geim A K 2005 Proc. Natl. Acad. Sci. USA 102 10451
[4] Zhang Y, Tan T, Stormer H L and Kim P 2005 Nature 438 201
[5] Geim A K 2009 Science 324 1530
[6] Avouris P 2010 Nano Lett. 10 4285
[7] Bonaccorso F, Sun Z, Hasan T and Ferrari A C 2010 Nat. Photon. 4 611
[8] Yarmohammadi M and Zareyan M 2016 Chin. Phys. B 25 068105
[9] Semenoff G W 1984 Phys. Rev. Lett. 53 2449
[10] Katsnelson M I, Novoselov K S and Geim A K 2006 Nat. Phys. 2 620
[11] Sofo J O, Chaudhari A S and Barber G D 2007 Phys. Rev. B 75 153401
[12] Elias D C, Nair R R, Mohiuddin T M G, Morozov S V, Blake P, Halsall M P, Ferrari A C, Boukhvalov D W, Katsnelson M I, Geim A K, et al. 2009 Science 323 610
[13] Ohta T, Bostwick A, Seyller T, Horn K and Rotenberg E 2006 Science 313 951
[14] Oostinga J B, Heersche H B, Liu X, Morpurgo A F and Vandersypen l M K 2007 Nat. Mater. 7 151
[15] Choi S M, Jhi S H and Son Y W 2010 Nano Lett. 10 3486
[16] Yi K S, Kim D, Park K S 2007 Phys. Rev. B 76 115410
[17] Balandin A A 2011 Nat. Mater. 10 569
[18] Im H, Kim J 2012 Carbon 50 5429
[19] Chen S, Wu Q, Mishra C, Kang J, Zhang H, Cho K, Cai W, Balandin A A and Ruoff R S 2012 Nat. Mater. 11 203
[20] Rezania H and Yarmohammadi M 2016 AIP Adv. 6 075121
[21] Yarmohammadi M 2016 Solid State Commun. 234 14
[22] Gharekhanlou B, Tousaki S B and Khorasani S 2010 Phys. Conf. Ser 248 012061
[23] Gharekhanlou B and Khorasani S 2010 Electron Dev. 57 209
[24] Savini A, Ferrari C and Giustino F 2010 Phys. Rev. Lett. 105 037002
[25] Saito S, Dresselhaus G, Dresselhaus M S 1998 Physical Properties of Carbon Nanotubes (London: Imperial College Press)
[26] Zolyomi V, Wallbank J R and Falko V I 2014 2D Mater. 1 011005
[27] Grassi R, Low T and Lundstrom M 2011 Nano Lett. 11 4574
[28] Harrison A W 1989 Structure and the Properties of Solids (New York: Dover)
[29] Kaxiras E 2003 Atomic and Electronic Structure of Solids (Cambridge: Cambridge University Press)
[30] Grosso G and Parravicini G P 2014 Solid State Physics, 2nd edn. (Academic Press)
[31] Mahan G D 1993 Many Particle Physics (New York: Plenum Press)
[32] Economou E N 2006 Green's Functions in Quantum Physics, 3rd edn. (Berlin/Heidelberg: Springer-Verlag)
[33] Kittle C 2004 Introduction to Solid State Physics, 8th edn. (New York: Wiley)
[34] Sahin H, Ataca C and Ciraci S 2009 Appl. Phys. Lett. 95 222510
[35] Pashangpour M and Ghaffari V 2013 J. Theor. Appl. Phys. 7 9
[36] Yarmohammadi M 2016 Phys. Lett. A 380 4062
[37] Zhang Y, Hu C H, Wen Y H, Wu S Q and Zhu Z Z 2011 New J. Phys. 13 063047
[38] Tari A 2003 The Specific Heat of Matter at Low Temperatures (Imperial College Press) p. 250
[39] Pathria R K 1997 Statistical Mechanics (London: Oxford Press)
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