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Band Gap Opening in Graphene: a Short Theoretical Study

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Band Gap Opening in Graphene: a Short Theoretical Study Int Nano Lett (2017) 7:81–89 DOI 10.1007/s40089-017-0203-5 REVIEW Band gap opening in graphene: a short theoretical study 1 2 Sivabrata Sahu • G. C. Rout Received: 19 March 2016 / Accepted: 13 February 2017 / Published online: 8 March 2017 Ó The Author(s) 2017. This article is published with open access at Springerlink.com Abstract Graphene, being a gapless semiconductor, can- critical Coulomb interaction is enhanced to UC ¼ 2:5t1 to not be used in pristine form for nano-electronic applica- produce maximum band gap in the presence of electron– tions. Therefore, it is essential to generate a finite gap in the phonon interaction and phonon vibration. The bi-layer energy dispersion at Dirac point. We present here the tight- graphene exhibits Mexican hat type band gap near Dirac binding model Hamiltonian taking into account of various point for transverse gating potential. The other conclusions interactions for tuning band gap in graphene. The model for the present work are described in the text. Hamiltonian describes the hopping of the p-electrons up to third nearest-neighbours, substrate effects, Coulomb inter- Keywords Graphene Á Coulomb interaction Á Electron– action at two sub-lattices, electron–phonon interaction in phonon interaction Á Bi-layer graphene graphene-on-substrates and high phonon frequency vibra- tions, besides the bi-layer graphene. We have solved the Hamiltonian using Zubarev’s double time single particle Introduction Green’s function technique. The quasi-particle energies, electron band dispersions, the expression for effective band Graphene is one-atom-thick two-dimensional structure with gap and the density of states (DOS) are calculated carbon atoms packed in a honeycomb lattice. Its recent numerically. The results are discussed by varying different experimental discovery has stimulated extensive investiga- model parameters of the system. It is observed that the tions on every aspect of this novel material [1, 2]. The tight- electron DOS and band dispersion exhibit linear energy binding calculation for graphene shows that its conduction dependence near Dirac point for nearest-neighbour hopping and valence bands touch at six Dirac points in the Brillouin integral. However, the second and third nearest-neighbour zone [3] where energy dispersions are linear with respect to hoppings provide asymmetry in DOS. The band dispersions momentum. This unique band dispersion in graphene leads exhibit wider band gaps with stronger substrate effect. The to graphene’s novel physical and electronic properties such modified gap in graphene-on-substrate attains its maximum as room temperature quantum Hall effects and high charge value for Coulomb interaction energy UC ¼ 1:7t1. The carrier mobility [4–6]. Graphene, being a gapless semi- metal, cannot be used in pristine form for nano-electronic applications. Therefore, it is necessary to open a finite gap in & G. C. Rout the energy dispersions at K point by various mechanisms [email protected] [7, 8]. When graphene lies on born nitride (BN) substrate, a Sivabrata Sahu small gap (*100 meV) is observed [9, 10]. Similarly, a band [email protected] gap of 250 meV is observed for silicon carbide substrate [11, 12]. There is a great effort for producing a gap (*1 eV) 1 School of Applied Sciences (Physics), KIIT University, Bhubaneswar, Odisha 751024, India which is observed in germanium/silicon for the application in digital electronics. 2 Condensed Matter Physics Group, Physics Enclave, Plot No- 664/4825, Lane-4A, Shree Vihar, Bhubaneswar, The recent work indicates that the carbon layer is co- Odisha 751031, India covalently bonded to the SiC sub-lattice [13–17]. The band 123 82 Int Nano Lett (2017) 7:81–89 gap opening for graphene-on-ruthenium metal also arises effects, Coulomb interaction, electron–phonon interaction due to symmetry breaking in the system [18, 19]. McCann effect on monolayer graphene and finally the effect of and Falko [8, 20] have proposed that bi-layer graphene can gate potential on the band gap of bi-layer graphene. The develop a gap, when transverse electric field is applied rest of the work is as follows. We describe the tight- between two surfaces of the system acting as a gating. binding model Hamiltonian for different types of inter- Band gap in bi-layer graphene has been observed experi- action. We briefly outline the single particle Green’s mentally by infrared spectroscopy [21, 22] and angle function to calculate correlation functions, physical resolved photo emission spectroscopy (ARPES) [23]. parameters, quasi-particle energies and electron density of Hague [24, 25] has proposed a theoretical model calcula- states in the next section. Then we present the results and tion taking attractive interaction modified through phonons discussion and finally the conclusion. in polarisable substrate for the strong enhancement of the band gap in graphene substrates. The band gap of several orders in eV can be prepared in Graphane [26] and Fluo- Tight-binding model rographene [27, 28] by chemical modification of the system with hydrogen and fluorine, respectively. Atomic thick The graphene sheet is formed by carbon atoms arranged in boron nitride (BN) forms a honeycomb lattice where the p a non-Bravais honeycomb lattice with nearest-neighbour orbitals on N sites are shifted up in energy by ?D and C–C distance of a ¼ 1:43A˚ where the lattice constant is pffiffiffi 0 2 decreased in energy of -D on B site causing a gap of 2D a ¼ 3a0. The s, px and py orbitals hybridise to form sp [29]. The band gap of 5.56 eV is observed experimentally bonds leading to high energy sigma bonds. The pz orbitals on monolayer BN systems. in graphene form the p bond which is responsible for the The role of Coulomb interaction in low-dimensional electronic properties of graphene. The 2D character of the systems provides unique opportunity for theoretical as well honeycomb lattice does not allow the overlap of the pz as experimental studies. The graphene [30, 31], varieties of orbital of carbon atom and s, px and py orbitals of its semiconductor surfaces like Si, Ce, Sn, Pb [32], Bechgard nearest-neighbour carbon atoms. One can construct a salt [33] and doped polymers [34, 35] display strong on-site simple tight-binding model incorporating only the nearest- as well as inter-site Coulomb interactions. It is observed neighbour hopping of electrons between the adjacent A and that on-site Coulomb interaction in graphene is U = 3.3t1 B sub-lattices of honeycomb lattice to study the low energy and the nearest-neighbour Coulomb interaction is V ¼ electron excitations and doping effect in pristine graphene. 2:0t1 where the nearest-neighbour hopping integral is Assuming the electron hopping up to the third nearest- t1 = 2.8 eV [36]. It has been reported that the effective neighbours, the tight-binding Hamiltonian for electron in Hubbard interaction is U ¼ 3:3t1 in the close vicinity of the graphene is written as X separation between conducting graphene and insulating y y phases [37, 38]. The Coulomb interaction between mass- H0 ¼ aai;rai;r þ bbi;rbi;r i;r X less fermions appears to be unscreened in pristine gra- y y phene. At present, it is not clear whether this type of À t1 ai;rbj;r þ bj;rai;r Coulomb interaction would lead to weak correlation in \Xi;j [ ;r y y graphene or strongly correlated electronic phases like an À t2 ai;raj;r þ bj;rbi;r insulator [39, 40]. The long ranged Coulomb interaction in i;jX;r y y pristine graphene leads to unusual behaviour [41, 42]. The À t3 ai;rbj;r þ bj;rai;r ð1Þ on-site Coulomb interaction plays a crucial role for the \i;j [ ;r understanding of the defect induced magnetisation [43–45]. y where a ða Þ creates (annihilates) an electron with spin r Earlier, we have reportedthestudyofbandgap i;r i;r ~ y openingingraphenebyasingle impurity taking the tight (r = :,;) on site Ri on sub-lattice A. Similarly, bi;rðbi;rÞ binding model up to the third nearest-neighbour hoppings creates (annihilates) an electron on sub-lattice B. Here, in the absence of Coulomb interaction [46], in presence of t1ðÞ¼ 2:5to3:0eV is the nearest-neighbour hopping Coulomb interaction [47], electron phonon interaction energy, t2 with 0:02t1 t2 0:2t1 [36, 37] is the next- [48] and bi-layer graphene [49]. In the present brief nearest-neighbour hopping energy, t3 is the third nearest- review, we study the effect of all interactions on the band neighbour hopping integral with t3 ¼ 0:024 t1 eV and gap opening of graphene. We propose a tight-binding eaðebÞ is the site energy at the sub-lattice site A (B). Fur- model Hamiltonian consisting of the site energy of the ther, \i; j [ ; i, j , and \ i, j [ stand for carbon atoms and nearest- neighbour hopping of p elec- nearest, next-nearest and next–next-neighbour hoppings trons of carbon atoms taking into account the substrate from site~ Ri to~ Rj. 123 Int Nano Lett (2017) 7:81–89 83 The Fourier transformed dispersion c1(k)for the nearest- Here He-ph describes electron–phonon interaction where the neighbour hopping is na pffiffiffi electron density i,r at sub-lattice site is coupled to the i 3 y ikxa0 À2kxa0 phonon displacement u ¼ b þ b with phonon creation c1ðÞ¼k e þ 2e Á cos kya0 ð2Þ j j j 2 y (annihilation) operator b ðb Þ at site j and f(i-j) is the and dispersions for the next-and next-to-next-nearest- j j P ~~ electron–phonon coupling. For high frequency phonons, neighbour hoppings are c ðÞ¼k eik:d2 and 2 d2 Eq.
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