4738 IEEE TRANSACTIONS ON ELECTRON DEVICES, VOL. 64, NO.
11, NOVEMBER 2017
Potentiality of Density-Functional Theory in
Analyzing the Devices Containing
Graphene-Crystalline Solid
Interfaces: A Review
K. Ghosh, Student Member, IEEE , H. Rahaman, Senior Member, IEEE ,
and Partha Bhattacharyya , Senior Member, IEEE
Abstract — Graphene-based devices have initiated
unprecedented breakthrough in nanoelectronics. Due to its
intrinsic ultrathin 2-D nature, the unique structural, mech-
anical, electronic, optical, and magnetic properties of
graphene are found to be extremely dependent on its
substrate material. For the synthesis of graphene with
pretailored features or fabrication of graphene-based
device with tunable functionality, understanding of the
graphene interfaces with other materials are of pivotal
importance. Density-functional theory (DFT) computations
have been proved to be a powerful tool in investigating
the interface properties of graphene-crystalline solids and
to subsequently correlate the experimental findings with
underlying mechanisms, as well as to explore their potential
applications. This paper presents a comprehensive review
on utility of DFT-based analysis for graphene interfaces/
heterostructures with other crystalline solid materials
including metals, semiconductors, and insulators.
DFT computational efforts to choose the appropriate
material for substrate catalyst, probe, and electrode in gra-
phene synthesis/graphene-based nanodevice design have
been critically reviewed including the investigation of
different combination of complex interfaces as well as
unconventional materials. Salient features, advantages, and
constraints of the approach have also been summarized.
Index Terms — Density-functional theory (DFT), electronic
property, graphene, graphene crystalline solid interface.
I. I NTRODUCTION
RAPHENE, a 2-D sheet of sp2 -hybridized carbon atoms
G arranged in a honeycomb lattice, is a zero band gap
material offering a very special band structure which gives
rise to unprecedented novelty in structural, physical, chemical,
Manuscript received July 06, 2017; revised September 15, 2017;
accepted September 18, 2017. Date of publication October 3, 2017;
date of current version October 20, 2017. This work was supported
by Visvesvaraya Young Faculty Research Fellowship (MeitY) and DST-
NM, India. The review of this paper was arranged by Editor J. Mateos.
(Corresponding author: Partha Bhattacharyya.)
K. Ghosh and H. Rahaman are with the School of VLSI Technol-
ogy, Indian Institute of Engineering Science and Technology, Shibpur,
Howrah 7111103, India.
P. Bhattacharyya is with the Department of Electronics and
Telecommunication Engineering, Indian Institute of Engineering Sci-
ence and Technology, Shibpur, Howrah 7111103, India (e-mail:
pb_etc_besu@yahoo.com).
Color versions of one or more of the figures in this paper are available
online at http://ieeexplore.ieee.org.
Digital Object Identifier 10.1109/TED.2017.2755688
0018-9383 © 2017 IEEE. Personal use is permitted, but republication/redistribution requires IEEE permission.
See http://www.ieee.org/publications_standards/publications/rights/index.html for more information.
electronic, and optical properties [1]. The π- and π∗- bands
touch in a single point (known as Dirac point) at the Fermi
energy (E F ) and form Dirac cones [2], [3]. The charge
carriers in graphene (2-D Dirac fermions) mimic relativistic
particles [3]. The ultrahigh mobility, manifestation of anom-
alous quantum Hall effect and other special characteristics of
graphene were found to be extremely useful for developing the
low-dimensional devices [4]. Graphene (Gr) was first synthe-
sized using SiO2 as the substrate [1]. Apart from mechanical
or chemical exfoliation, chemical vapor deposition (CVD)
is also a very popular method for the synthesis of large
area graphene films where semiconductors or metals are used
as substrate [5], [6]. For graphene-based devices, formation
of graphene on metal, semiconductor, or dielectric produces
binary interface/heterostructure with that. However, due to its
ultrathin 2-D nature, properties of graphene are extremely
dependent on the characteristics of the above mentioned inter-
face and influence the device performance accordingly. These
interfaces/heterojunctins may be classified according to the
nature of the substrate materials which can be broadly divided
into three parts: 1) crystalline solids; 2) amorphous solid; and
3) graphene like other 2-D materials like MoS2 , graphene-
hexagonal boron nitride (h-BN), and WSe2 [7]. Therefore, for
synthesis of graphene with predefined characteristics or fab-
rication of graphene-based device with tunable functionality,
analysis, and understanding of such interfaces of graphene
with other materials are extremely useful.
“Ab initio” simulations have become an integral tool in
investigating most of the materials, facilitating the interpre-
tation of experimental data/findings and guiding experimental
design of materials and devices as material properties are prin-
cipally governed by their electronic structure [8]. As reflected
from the literature review, the most widely used “Ab initio”
method is undoubtedly “density-functional theory” (DFT)
which is originated from quantum mechanical description
of condensed matter physics and has exhibited unparalleled
success in explaining the wide range of structural, chemical,
optical, spectroscopic, elastic, vibrational, and thermodynamic
phenomena. The basic concept of DFT is that the total energy
of the system is a unique function of the electron density,
hence intractable many body system of electrons can also
be dealt with a set of independent particle equations repre-
senting a fictitious, but simplified system of noninteracting
GHOSH et al.: POTENTIALITY OF DFT
electrons moving in an effective potential [9], [10]. Effective
potential consists of external potential, coulomb potential,
and exchange-correlation (XC) potential. The XC potential
which is a measure of the quantum mechanical exchange and
correlation of the particles, can be approximated by “local
density approximation” (LDA) functions of Ceperley–Alder or
Troullier–Martins, generalized gradient approximation (GGA)
functions of Perdew–Wang (PW91) or revised Perdew–Berke–
Eruzerhof (PBE) and hybrid functions [11]–[14]. The results
obtained from DFT computations are found to be in a
good agreement with the experimental findings from scan-
ning tunneling microscopy (STM), AFM, Low Energy Elec-
tron Microscopy-Photoemission Electron Microscopy, Near-
Edge X-ray Absorption Fine Structure, X-ray Photoemission
Spectroscopy, and Angle-resolved photoelectron spectroscopy
(ARPES) [15]–[17]. Within the framework of DFT, different
choices of basis sets are available like plane-wave basis
set, projector-augmented wave basis set, and the numeri-
cal atomic orbital basis set considering polarization. Dif-
ferent computing codes like Cambridge Serial Total Energy
Package (CASTEP) [18], ABINIT [19], CP2K [20], Car-
Parrinello Molecular Dynamics [21], CRYSTAL [22], Quan-
tum Espresso [23], Spanish Initiative for Electronic Simula-
tions with Thousands of Atoms (SIESTA) [24], and Vienna
Ab initio Simulation Package (VASP) [25] are available to
perform such DFT simulations. The working principle of
these codes is based on the framework proposed by Kohn
and Sham [10]. The program for calculating the ground
state energy of the system is initiated with a tentative
approximation of electron density from the given data of
the system of interest. In the next step, the electron density
is calculated from the wave function obtained by solving
Kohn–Sham equations (set of Schrödinger like equations).
After calculating the energy of the system, obtained from
this value of electron density, the convergence criterion is
checked. Failing the convergence criterion, new approximation
of the electron density is considered based on the solution
obtained and the above mentioned steps are repeated. Other-
wise, the program comes out of the loop and provides the
ground state energy of the system as the desired convergence
level is achieved.
Hartree–Fock and post Hartree–Fock (Møller–Plesset
Perturbation theory, i.e., MPn) can be referred as other “Ab
initio” methods [26], [27]. The accuracy of the DFT method
usually lies in between that obtained from the Hartree–Fock
and MPn methods. However, the main issue of concern
associated with the DFT computation is the proper/best
choice of XC function for the system of interest among a
number of available functions [8].
This paper is aimed to focus on the DFT-based study
of graphene interface/heterostructures with crystalline
solid materials. Graphene interface/heterostructure with
amorphous (polymer) or graphene like other 2-D
materials is beyond the scope of this review [28], [29].
The main goal of this review is to discuss recent DFT
computational efforts in understanding the intrinsic structural,
electronic, thermal, and magnetic properties of graphene
interface/heterostructure with other crystalline solid materials
4739
including metal/semiconductor/insulator and identifying
promising applications with establishing structure-property
relationship. The salient features emphasizing the scope,
relative advantages, disadvantages, and limitations of the same
have also been critically summarized. The remarkable state-of-
the-art applications of DFT analysis of graphene interface with
metal/semiconductor/insulator cover (but not restricted to)
the domain of optoelectronics, spintronics, sensors, and
transistors. Graphene Moiré structures on some metal
substrates, predicted by DFT analysis, find applications in
selective adsorption and formation of quantum dot. Prediction
of superconductivity in graphene by DFT analysis opens up
revolutionizing opportunities in technological development.
II. G RAPHENE -M ETAL I NTERFACES
The current boom in research on graphene-based devices has
widely explored the arena where graphene is deposited/grown
on metal substrate/surface or vice versa as metals play var-
ious important roles like substrate catalysts, probes, and
source/drain electrodes in graphene-based devices [15]–[17].
In the recent past, the electronic properties of the interfaces
between Gr and the transition metals were studied intensely
by DFT approach [15]–[17], [30]–[56].
Mass production of graphene was first attempted on Ni
surface employing CVD technique, since Ni(111) surface
offered the closest lattice matched [Lattice constant of Ni(111)
and graphite(0001) are 2.49 and 2.46 Å, respectively] interface
with Gr compared to all other transition metals. In addition,
nickel also shows optimal carbon solubility which facilitate
controlled deposition [15], [30]. Top face centered cubic (FCC)
interface was found to be the lowest energy structure by both
GGA-PBE and LDA calculation for Gr/Ni, where graphene
layer was at a distance of 2.12 Å from top Ni layer [31]. Differ-
ent adsorption sites (Top, Hexagonal Close Packed-hollow, and
FCC-hollow) of graphene (on metal surface) are possible [56].
DFT-local spin density approximation (LSDA) analysis of
metal-graphene interfaces has revealed that two types of
adsorptions, e.g., chemisorption and physisorption, are pos-
sible for such interfacing arrangements [15]–[17], [32]–[33].
Graphene is chemisorbed on Ni–Co, Ru, Pd, and Ti, lead-
ing to relatively strong bonding with adsorption energies of
0.09–0.4 eV/carbon atom and low equilibrium separa-
tions (deq < 2.5 A) [32], [33], [36].
Graphene is also chemisorbed on Fe(110) at an equi-
librium distance of d = 2.11 Å with a binding energy
of 149 meV/carbon atom [34]. In contrast, adsorption
on Ag, Al, Cu, Cd, Ir, Pt, and Au leads to a weaker
bonding due to physisorption with adsorption energies of
0.03–0.05 eV/carbon atom and high equilibrium separa-
tions (deq > 2.5 A) [32], [33], [36]. Table I represents
a comparative study of DFT results obtained for bind-
ing energies, equilibrium distances, and charge transfer of
graphene adsorbed on different metal (111) surfaces [32], [33],
[35], [36]. Clearly, a physisorption originated interface does
not form a chemical bonding and preserves the intrinsic π-
band structure of graphene. In the case of physisorption, the
metal substrates cause the Fermi level to move away from the
conical points of graphene, resulting in doping of the material
4740
TABLE I
C OMPARATIVE S TUDY OF DFT R ESULTS FOR G RAPHENE /M ETAL
I NTERFACES : B INDING E NERGIES (Eb ) P ER C ARBON ATOM ,
B INDING D ISTANCES (deq ), AND C HARGE T RANSFER (ΔQ)
OF G RAPHENE A DSORBED ON D IFFERENT M ETAL (111)
S URFACES . N EGATIVE (P OSITIVE ) ΔQ I NDICATES
E LECTRON T RANSFER TO (F ROM )
THE G RAPHENE L AYER
with either electrons or holes [32], [33], [35]. The polarity
and amount of doping can be deduced from the difference of
the work functions between the metal and graphene since they
are so far apart that there is no/very little wave function over-
lap. On the other hand, a chemisorption originated interface
forms metal carbide bonding and disturbs graphene’s elec-
tronic structure through a strong hybridization of metal’s d-
orbital and graphene’s π-orbital which subsequently result in a
mixed graphene-metal character [15]–[17], [32], [33], [35].
In contrast to the result obtained from DFT-LSDA-based
calculations, GGA-PBE-based calculations showed negligible
binding of graphene with Ni(111) at room temperature [37].
This remarkable disagreement between the two most com-
monly used approximations/approaches (LDA and GGA) of
DFT suggested to include van der Waals (vdW) force in
calculations. However, vdW-DF computation was found to be
inappropriate for the study of metal graphene interfaces as
it showed that all the metals (Al, Cu, Ag, Au, Pt, Ni–Co,
and Pd) formed weak bonding with graphene which did not
agree with the experimental observations based on LEED and
ARPES measurements [35]. Further, investigation revealed
that the DFT calculations with GGA approximation con-
sidering Grimmer empirical correction for vdW interactions
incorporated by means of the DFT-D2 or DFT-D3 approaches
were in excellent agreement with the experimental data for
the weak interface (physisorption) of Au/Gr or Ag/Gr as well
as for strong interface of Rh(111)/Gr [38], [39]. Tkatchenko–
Scheffler scheme was also found very effective in introduc-
ing correction for vdW interactions in DFT framework for
metal/graphene interfaces [31]. DFT computed band structure
IEEE TRANSACTIONS ON ELECTRON DEVICES, VOL. 64, NO. 11, NOVEMBER 2017
Fig. 1. (a) Band structure for Cu(111)/graphene [36]. (b) Band struc-
ture of graphene sheets above the O-termination SiO √ 2 substrate
√ with
H-passivation [65]. (c) Band structure for the GaN- 3 × 3/graphene-
2 × 2 interface [58] (All the figures are reprinted from corresponding
references with the permission of AIP Publishing).
of Cu/Gr interface is presented in Fig. 1(a). It was also
observed from the DFT calculation of the graphene interfaces
with the ferromagnetic materials/metals like nickel that a weak
ferromagnetism was induced in graphene in expense of the cor-
responding reduction of magnetic moment in nickel [40], [42].
Graphene interfaces with several metals belonging to the
strong (Rh and Ru) and weak (Ir, Pt, and Cu) categories
form Moiré structure due to relatively large lattice mismatch
between graphene and metal substrate. Realization of graphene
Moiré structures on metal substrate leads to periodically
modulated electron density, which offers different fascinating
effects like, site selective adsorption of organic molecules or
metal clusters on graphene or the formation of quantum
dots [31], [41], [42].
Intercalation of different species between graphene and
substrates is an effective way to tailor the electronic properties
of Gr/substrate interface. Graphene can be decoupled from
strongly interacting substrates (Ni) using Au or Al interca-
lation between Gr and the substrate (nickel) [43]. Though
Ni(111) surface is the closest lattice matched with graphene,
lattice mismatch (Moiré structure) can be obtained in Gr/Ni
interface by intercalation of a monatomic layer of Ni in
Gr/Ir(111) interface [44]. Intercalated layers may also change
the carrier concentration in graphene, and can even change the
carrier type (from electrons to holes and vice versa). ARPES
and STM data were interpreted by the DFT calculations which
permitted a detailed analysis of the changes in doping and
band gap opening in the graphene π-band upon intercalation
of Cu between graphene and Ir(111) [46]. Intercalation of
Fe layer between graphene and Ni(111) layer changed the
magnetic response of the graphene dramatically with an aim
to utilize graphene as a spin filter [47]. Cobalt intercalated
graphene on Ir(111) exhibited site-dependent magnetization
of graphene (magnetic Moiré structure) [45]. The intercalated
layer may also bring new properties to graphene. According
to the DFT calculations incorporated with LDA approxima-
tion (implemented using Quantum Espresso package), lithium
intercalated graphite (bulk LiC6 ) when exfoliated to one layer,
GHOSH et al.: POTENTIALITY OF DFT
showed a remarkable metal-to-superconductor transition due to
electron–phonon coupling [48].
A great deal of efforts has so far been exerted on the
metal/graphene contact issues aiming to achieve low contact
resistance (Rc ) [49]–[52]. It is observed that metals which per-
turb the conical band structure of graphene due to chemisorp-
tion and reduce the potential barrier at the metal/Gr interface,
are predominant for reducing the Rc [51]. The double-sided
(sandwiched) contact geometry is believed to offer lower con-
tact resistance in comparison to the standard overlapping con-
tacts (single sided contact) [49]–[51]. For M1-Gr-M2 (where
M1 and M2 are two different or same metal) double contact,
different combinations are tested with DFT, to identify the
structure of the smallest contact resistance [49], [51]. However,
investigation of the role of sp-hybridized and sp2 -hybridized
carbon atoms of graphene edge and sheet, respectively, in the
graphene-metal overlap region, has revealed that the reduced
contact resistance can also be achieved in single sided contact
by increasing sp-hybridized sites (by comb-shaped-contact and
defected-contact geometries) over the contact regions [52].
Graphene-metal contact thermal resistance is an obstacle for
the effective heat removal from the graphene-based devices.
In this venture, the study of surface phonon dispersion is
of key focus since different dispersion branches provide a
detailed understanding of Gr-substrate interaction [53]–[55].
Thermal conductivity is determined by acoustic phonon while
optical phonon properties are essential to understand the
Raman spectra. Thermal properties in the metal/Gr systems
were examined by atomistic phonon transport model, where
electronic structure and interatomic force constants matrix
were computed by DFT and then the desired phonon trans-
mission function and the thermal current were determined via
Green’s-function techniques and the Landauer forma-
lism [54], [55]. Thermal transfer was found to be strongly
dependent on interfacial microstructures of Gr/metal interface.
Due to stronger bonding, the chemisorbed case [Ni(111)/Gr]
generally offers a lower interfacial thermal resistance than
its physisorbed [Cu(111)/Gr and Au(111)/Gr] counterpart.
However, the weakly chemisorbed interface of Pd/Gr is an
exception, with a high thermal resistance, due to the formation
of an intermediate layer (a consequence of incomplete mixing)
which results in multiple phonon interfaces/barrier [55].
III. G RAPHENE -S EMICONDUCTORS I NTERFACES
Recent advancement in the field of graphene/semiconductor
heterojunction-based solar cell greatly has enhanced the impor-
tance of analyzing the electronic structure of Gr/semiconductor
interfaces [57], [58]. According to √ the√GGA calculation
employing the OpenMX code, GaN- 3 × 3/graphene-2 × 2
superstructure, is the most probable interface of Gr with GaN
where C-C bonds are replaced with C-N-C bonds preserving
the Dirac cones. Upon application of a gate bias, GaN/Gr inter-
face exhibits supermagnetism which is of potential importance
for applications in nanoscale solar cells with a transparent
graphene electrode [58].
The use of graphene as a template layer for the heteroepi-
taxy of III-nitrides (GaN and AlN) has attracted worldwide
researchers due to the fact that the hexagonal arrangement
4741
of the sp2 -hybridized carbon atoms are similar to the (0001)
c-plane of Wurtzite Ga. Significant distortion was observed in
graphene for the “GaN on graphene” system [59]. In case
of the AlN on graphene system, the graphene lattice was
retained, as the in-plane strain was not severe enough to induce
structural transformation to the graphene [59].
DFT-LDA calculation for graphene monolayer on clean and
hydrogen passivated silicon (100) showed that hydrogen passi-
vated Si(100) surface did not perturb the electronic properties
of graphene, whereas the interaction between clean Si(100)
surface and graphene changed the electronic states of graphene
significantly due to formation of α bond of graphene (with
dangling Si surface atoms) [60]. In case of graphene and
clean Si interface, electronic charge transfer from the Si sub-
strate to the graphene monolayer results a p-n junction
between the p-type Si surface and charge transfer-induced
n-type graphene [60].
According to GGA-PBE calculation with VASP, weak
physical adsorptions were observed in the interfaces of
graphene with metal oxides like oxygen terminated Cu2 O
and NiO. These are characterized as low-Schottky-barrier
height Gr/semiconductor heterostructures and hence favorable
anode material for producing better lithium ion batteries [61].
Hybrid DFT was used to investigate the performance of
TiO2 (110)/graphene composite photocatalyst system [62].
Electrical behavior of transistor based on hybrid structure of
h-BN was investigated with DFT and nonequilibrium Green’s
function formalism (NEGF) [63]. Table II represents a compar-
ative study of DFT results obtained for equilibrium distances,
binding energies, and charge transfer of graphene adsorbed
on different semiconducting surfaces [60]–[62]. It is observed
from Table II, that the above mentioned parameters are highly
dependent on the chemical nature of the terminating atoms of
the substrate underneath the graphene layer.
IV. G RAPHENE -I NSULATOR I NTERFACES
Studies on the interfaces of graphene with electrical insu-
lators are important for synthesis of graphene as well as new
device applications incorporating the same [64]–[76]. DFT cal-
culations of Gr/SiO2 interface have revealed that the band
structure of Gr monolayer depends strongly on the surface
characterization of the underlying SiO2 surface. Si terminated
SiO2 crystal retains the graphene band structure whereas
O-terminated SiO2 opens finite energy band gap which is
closed when oxygen atom on the substrate is passivated with
hydrogen atoms [64]–[66]. At least, a graphene bilayer is
required for a near zero energy gap when deposited on a
SiO2 substrate without passivation [64]–[66]. Band structure
of hydrogen passivated oxygen terminated SiO2 are shown
in Fig. 1(b). In case of Al2 O3 (alumina) substrate, both the
types of alumina termination (i.e., Al terminated alumina
and O-terminated alumina) perturbs the band structure of
graphene [66]. DFT calculation performed with CASTEP
codes, treating core electrons by the ultrasoft pseudopotential,
has indicated that the performance of photocatalyst like BiOI
and BiVO4 is significantly improved when they form het-
erostructures with graphene since the dipole moment generated
at the interface promote the separation of photo-generated
4742 IEEE TRANSACTIONS ON ELECTRON DEVICES, VOL. 64, NO. 11, NOVEMBER 2017

TABLE II
C OMPARATIVE S TUDY OF DFT R ESULTS FOR G RAPHENE /S EMICONDUCTOR I NTERFACES : B INDING E NERGIES (Eb ) P ER C ARBON ATOM ,
B INDING D ISTANCES (deq ), AND C HARGE T RANSFER (ΔQ) OF G RAPHENE A DSORBED ON D IFFERENT S EMICONDUCTING S URFACES .
N EGATIVE (P OSITIVE ) δ q I NDICATES E LECTRON T RANSFER TO (F ROM ) THE G RAPHENE L AYER M ETHOD

TABLE III
C OMPARATIVE S TUDY OF DFT R ESULTS FOR G RAPHENE /I NSULATOR I NTERFACES : B INDING E NERGIES (Eb ), B INDING D ISTANCES (deq ),
AND C HARGE T RANSFER (ΔQ ) OF G RAPHENE A DSORBED ON D IFFERENT I NSULATING S URFACES . N EGATIVE (P OSITIVE )
δ Q I NDICATES E LECTRON T RANSFER TO (F ROM ) THE G RAPHENE L AYER M ETHOD

carriers [68], [69]. DFT calculations with a plane-wave basis
set performed using LDA approximation (implemented in the
QUANTUM ESPRESSO code) have verified the experimental
results that the polarization direction of a ferroelectric oxide
like LiNbO3 can control the carrier density in graphene.
It results potential steps at the ferroelectric domain walls which
is an alternative of fabrication of spilt gate configuration [70].
Spintronics, the other paradigm of device technology,
focuses on the fabrication of devices based on the spin degree
of freedom of the electron instead of, or in addition to,
the electron charge [71]. Isolated pristine graphene is not an
optimal material for spintronic applications. It is necessary to
combine it with a material with high spin-orbit coupling (SOC)
which can be achieved by placing graphene on a suitable
magnetoelectric (ME) substrate [71]. DFT plays an important
role in search of proper ME material which can induce
SOC into graphene. The weak SOC of graphene can be
enhanced and a spin polarization can be induced in graphene
by interaction with a ferromagnetic oxide substrate (proximity
interaction) [71], [72]. DFT-LSDA calculation using SIESTA
for the interfaces between graphene and a ME multiferroic
material, BaMnO3 has shown large spin splitting (300 meV)
which suggests a series of possible applications in spintronics
devices (e.g., spin filters and spin injectors) [71].
DFT calculation with VASP has revealed that a small
magnetic moment (∼0.01 μB per atom) is induced in graphene
on the antiferromagnetic dielectric oxide like Cr2 O3 [73].
However, the energy-dependent spin polarization has exhibited
pronounced peaks at some energy which have a disproportion-
ally strong effect on the spin-polarized electron transport and
are therefore important for spin-electronic applications [73].
The quantum Hall effect can be realized by proximity cou-
pling of graphene with an antiferromagnetic insulator that pro-
vides both broken time reversal symmetry and SOC [74], [75].
In case of Gr on BiFeO3 (111) surface, the proximity-induced
exchange field in graphene is 17 meV and a topologically
nontrivial band gap (tunable by external pressure) is opened
by Rashba spin-orbit coupling [74]. A much large exchange
field (∼280 meV) is induced in graphene due to the adsorption
of graphene on another real antiferromagnetic insulator which
offer potential application in low power electronics [75].
Thermal transmittance, in terms of phonon distribution at
the interface, is studied for graphene/dielectric (SiC) hetero-
junction using the combined framework of DFT and density
functional perturbation theory (DFPT) along with Landauer
approach [76].
Table III represents a comparative study of DFT results
obtained for equilibrium distances, binding energies, and
charge transfer of graphene adsorbed on different substrate
characterized as electrical insulator [67], [68], [71]. The bind-
ing energy of Gr with SiO2 , a well-known dielectric, shows
dependence on the nature of the topmost layer of the substrate.
GHOSH et al.: POTENTIALITY OF DFT
The computed value of binding energy also changes depending
on the consideration of XC function.
V. C ONCLUSION
This review presents a comprehensive survey on the recent
progress in the DFT computational investigations on vari-
ous graphene interfaces/heterostructures with other crystalline
solid material viz. metal/semiconductor/insulator. The focus of
the review is mainly in predicting the fundamental electronic,
thermal, optical, and magnetic properties of the interface, and
exploring their technical potentials. DFT simulation of large
and complex systems is still a challenge. For a complex binary
system/interface consisting of large number of atoms, the pre-
cision in predicting the ground state energy is to some extent
compromised and often a local minima, instead of a global
one, is reached. Use of linear scale DFT should be explored
which might help to investigate different combinations of
complex interfaces of graphene consisting of a large number of
atoms. To abolish the disparity of results considering different
XC potentials, researchers are in search of generalized XC
potential which does not depend on the system of interest.
To establish the missing link between material interface study
and its applicability toward device performance, very recently,
multiscale simulation employing DFT along with NEGF for-
malism paved the path for analyzing the future graphene-based
hybrid device structures. Effect of electric and magnetic fields
at the interface should be studied more extensively. Similarly,
magnetic Moiré structure of graphene, which finds application
in site selective adsorption of spin-active adsorbates (such as
single atoms, magnetic molecules, or metal cluster), should
also be given greater research priority.
ACKNOWLEDGMENT
K. Ghosh would like to thank MCIT, India, for supporting
to carry the research work through SMDP C2SD project.
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K. Ghosh (S’16) received the Ph.D. degree
from the Indian Institute of Engineering Science
and Technology (IIEST), Shibpur, Howrah, India,
in 2015.
She is currently a Lecturer with IIEST.
4745
H. Rahaman (SM’10) received the B.E. degree
from Calcutta University, Kolkata, India, in 1986,
the M.E. and Ph.D. degrees from Jadavpur Uni-
versity, Calcutta, in 1988 and 2003, respectively.
He is currently a faculty member in the Indian
Institute of Engineering Science and Technology,
Shibpur, India.
Partha Bhattacharyya (SM’14) received the
B.E., M.E., and Ph.D. degrees from Jadavpur
University, Calcutta, India, in 2002, 2004, and
2008 respectively.
He is currently a faculty member in the Indian
Institute of Engineering Science and Technology,
Shibpur, India.