Hybrid Advances 3 (2023) 100045
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Hybrid Advances

journal homepage: www.journals.elsevier.com/hybrid-advances
Design of novel hybrid 2D nanomaterials for optical, optoelectronic and
micro-electro-mechanical systems applications

V.W. Elloh a,b,*, E. Okoampa Boadu b, G. Gebreyesus c, A.K. Mishra a, D. Dodoo-Arhin d, A. Yaya d

a Department of Physics, University of Petroleum and Energy Studies (UPES), Dehradun, India
b Department of Biomedical Engineering, Koforidua Technical University, Koforidua, Ghana
c Department of Physics, University of Ghana, Legon, Ghana
d Department of Materials Science and Engineering, University of Ghana, Legon, Ghana
A R T I C L E I N F O

Keywords:
Hybrid
Microelectromechanical
Design
Novel hybrid 2D nanoheterostructures
Optoelectronics
* Corresponding author. Department of Physics, U
E-mail address: vanw.elloh@ktu.edu.gh (V.W. E

https://doi.org/10.1016/j.hybadv.2023.100045
Received 31 December 2022; Received in revised f
Available online 15 May 2023
2773-207X/© 2023 The Authors. Published by Else
nc-nd/4.0/).
A B S T R A C T

Novel hybrid 2D class of ternary nanoheterostructures have been designed by mixing aluminium nitride (AlN),
boron nitride (BN) with 2D graphene with the aim of designing innovative 2D nanoheterostructures for appli-
cations in electronics and other industries. The structural stability and electronic properties of these nano-
heterostructures have been analysed using “first-principles based calculations done in the framework of density
functional theory. Different structural patterns have been analysed to identify the most stable nano-
heterostructures. It has been found to be more energetically favourable that the aluminium nitride and boron
nitride atom chains occupy the positions of the carbon atoms in a clustered pattern in the nanoheterostructures.
Carbon atom chains sandwiched between aluminium nitride and boron nitride chains of atoms is a preferred
choice over isolated chains of BN, AlN and CC in the nanoheterostructures. The calculated band gaps of the novel
nanoheterostructures are found to be 0.87, 0.43 and 0.65 eV respectively. These novel hybrid 2D nano-
heterostructures are energetically favoured materials with both direct and indirect band gaps. They have potential
applications in nanoscale semiconducting and optoelectronic devices, notably optical, optoelectronic and micro-
electro-mechanical systems.
1. Introduction

Boron nitride exhibits a graphite-like hexagonal (h-BN) structure with
space group P63/mmc (no. 194) at ambient conditions [1]. Depending on
the pressure and temperature conditions, a transformation to the wurt-
zite [2–4] or cubic sphalerite [5–7] structure type may appear. The cubic
variety of boron nitride has high hardness, high melting point, high
thermal conductivity, large bulk moduli and it is used in cutting tools,
grinding, as abrasive material [8–10], in protective coatings [11] and
electronic devices [12].

In recent studies, solid solutions of boron nitride were doped with
different elements. The most common dopant is carbon [13–15]. Also,
doping with silicon was investigated experimentally and theoretically
[16,17]. Recently, doping with P, S, O, F and Cl were investigated using
ab initio methods [18]. Mostly, doping is introduced to modify the
electronic properties of h-BN. Group III semiconductor nitrides (AlN, InN,
GaN) are among the most important materials for electronic and opto-
electronic applications [19–22]. Doping with Al was investigated
niversity of Petroleum and Ener
lloh).

orm 18 April 2023; Accepted 13

vier B.V. This is an open access ar
previously [23,24]. To improve the machinability of AlN-based mate-
rials, while maintaining their desirable properties, composites with h-BN
are prepared [25].

Considering previous studies of B–Al–N solid solution, the most
recent was conducted for h-BN and wurtzite type of structure in B–Al–N
[26], where the impact of composition on structure and electronic
properties was analysed. Zhang et al. [26] investigated B–Al–N thin films
both in theory and experiment, while a purely theoretical investigation
was conducted for a 6.25% concentration of the Al in the BN [27]. BN
nanotubes, nanosheets and monolayers were doped with Al [28–30] and
investigated theoretically and experimentally synthesized in the form of
thin films [31,32]. Also, the structural and electronic properties of the
BxAl1-xN (x ¼ 0.6, 0.25, 0.50 0.75) solid solution were investigated by
first-principles calculations, but only for the wurtzite structure type [33,
34]. Similarly, only for the cubic phase of AlN (sphalerite structure type)
the influence of the addition of boron on the mechanical, electronic and
thermodynamical properties was investigated theoretically [35–39].
Furthermore, the sphalerite AlN was co-doped with Y and B and
gy Studies (UPES), Dehradun, India.

May 2023

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V.W. Elloh et al. Hybrid Advances 3 (2023) 100045
investigated theoretically [40]. Besides wurtzite and sphalerite structure
types, the doped Al1-xBxN system was investigated inside of possible
diamond-like novel BN allotrope adopting Pmn21 space group [41]. The
magnetic and electronic properties of the wurtzite BN doped with Ti, V
and Cr atoms were investigated using theoretical methods [42–49].

Modern semiconductor devices have revolutionized wide-ranging
technologies such as electronics, lighting, solar energy and communica-
tion [50]. The semiconductor industry employs Si to fabricate electronic
circuits and GaAs, GaN and other group III–V materials for optoelec-
tronics [51], with typical substrates consisting of wafers manufactured at
high temperatures. Recent research has focused on a new generation of
atomically thin films of semiconducting materials. Guided by the rise of
graphene [52–55] a broad family of two-dimensional (2D) semi-
conducting materials have been fabricated in monolayer, bilayer and
few-layer forms [56,57]. Monolayer and few-layer semiconductors
possess novel combinations of optical and electronic properties [55–59]
and thus present a unique opportunity in condensed matter physics
research and semiconductor devices. A new physics arises in 2D semi-
conductors, largely due to the peculiar electronic structure and screening
effects in 2D systems. As the techniques for growing 2D materials on
large areas advances, the new properties of these materials may enable a
paradigm shift in semiconductor-based technologies and lead to flexible
and ultrathin electronic and optoelectronic devices [59–61]. The 2D
semiconductor materials in the form of monolayer, bilayer and
few-layers give rise to new electronic and optoelectronic devices with
ultrathin thickness and flexibilities due to new physics behind their
electronic structures and the screening in the 2D systems [62]. These
two-dimensional materials with anisotropy can open new era of opto-
electronic technology due to their orientation and frequency dependent
properties. The 2D based layered materials are useful in electronic de-
vices, sensors and energy systems [63,64]. 2D monolayers have
outstanding chemical stability, high anisotropy and high thermal and
dynamic stabilities [65,66].

Dimensionality plays a fundamental and important role in material
research. This does not only refer to the structural features of the mate-
rials of interest, but also determines many of their properties [67]. The
successful isolation of graphene from bulk graphite and discoveries of its
exceptional physical properties, including ultrahigh electron mobility,
anomalous quantum Hall effect and ballistic charge carrier transport,
have initiated intensive interests of various scientific communities to 2D
materials [52,53]. 2D materials are infinite crystalline structures made of
periodic units in two dimensions (in-plane) but having atomic thickness
in the third dimension (out-of-plane).

Several outstanding properties of 2D materials are well known.
Among them are unique electronic and optical properties, e.g., from its
bulk to a monolayer structure, a 2D material evolves from indirect
bandgap to direct bandgap transition and improves the photo-
luminescence quantum yield up to a factor of about 104 due to the
absence of interlayer interactions [68], quantum confinement in the di-
rection perpendicular to 2D material planes. This factor promotes elec-
trons, excitons and phonons to have a longer mean free path and governs
ballistic in-plane transport without scattering or diffusion [69,70], 2D
geometry is well compatible with the present device design and fabri-
cation standards in electronic industries [71] and high mechanical
strength and flexibility. Hence, 2D materials should have great potentials
for applications in electronic, optoelectronic, sensing, flexible devices
and many other fields.

2D materials constructed by light and nonmetal atoms possess diverse
structures and property variations and have attracted prime attentions in
designing new 2D materials with tailored electronic properties and spe-
cific functionalities. Their atom sizes are close enough to each other and
can effectively form conjugated structures. This characteristic is consid-
ered to be a critical factor in electronic and bandgap properties engi-
neering of 2D materials. Motivated by these interesting consequences,
the structural properties, phonon-dispersion, elemental projected elec-
tronic band structures and optical properties of the novel 2D structures
2

comprising graphene, nitrides of aluminium and boron are explored
using first-principles calculations in this work. This design covers the
state of the art in the optical and electronic properties of 2D materials
with focus on semiconducting systems.

2. Computational details

We used the PWSCF code of the Quantum ESPRESSO [72] to obtain
the results of first-principles calculations based on plane-wave basis sets
and Perdew-Burke-Ernzerhof (PBE) Vanderbilt Ultrasoft Pseudopoten-
tials [73]. Brillouin zone sampling was performed within the
Monkhorst-Pack scheme [74] using 5� 5� 1 Γ-centred grids for geom-
etry relaxations. We adopted a 9� 9� 1 k-grid mesh in the Brillouin
zone of the supercell (2 � 2) for the geometry optimization. The
non-self-consistent calculations were performed with the converged
wave functions and a much denser ð12�12�12Þ k-point mesh was
chosen to obtain very smooth band structure calculated in Γ� X�M�
N� Γ direction of the hexagonal Brillouin zone. The supercell is oriented
along the z-axis and unit cell geometry with vacuum space of 15�A
thickness in both x- and y-directions is allowed to ensure negligible in-
teractions between the sheet and its periodic images. The lattice and
atomic positions were fully relaxed until the residual force was less than

0:4� 10�2 Ry bohr�1ð� 0:1 eV�A
�1Þ. The cut-off energy for plane waves

was set to 30 Ry. Due to the non-ignorable impact of the vdW-like
interaction in the structure, we introduced the Grimme's D3 correction
term [75] to correct the dispersion in the computations of the structures.
This approach provides reliable outcomes for layered structures.

3. Results and discussions

3.1. Geometry and structural stability

In this section, we discuss the structures, different configurations and
structural stability of nanoheterostructures investigated in the current
work. We investigated three different configurational patterns of
CC:AlN:BN nanoheterostructures. Firstly, we acted by replacing alternate
carbon (CC) layers with aluminium nitride (AlN) followed by boron
nitride (BN) layers in a 2D graphene sheet comprising 32 atoms, Fig. 1(a).
Secondly, we replaced single CC layer with single layer of AlN atoms and
leaving two CC layer of atoms intact and then replaced the next CC layer
with single BN layer, Fig. 1(b). Similarly, in the third configuration,
Fig. 1(c), AlN and BN layer atoms replaced two CC layers in an adjacent
pattern.

Observations from Fig. 1 revealed that all the structures remain intact
after optimization. We evaluated the stability of the CC:AlN:BN nano-
heterostructures by calculating the formation energy of each substitution
to find the energetically most favourable configurations, as

ΔE¼ECC:AlN:BN � NCEC � NAlEAl � NNEN � NBEB (1)

where ECC:AlN:BN is the total ground-state energy of the CC:AlN:BN
nanoheterostructure; EC, EAl, EN and EB are the ground-state energies of
carbon, aluminium, nitrogen and boron atoms, respectively. NC, NAl, NN

and NB are the number of carbon, aluminium, nitrogen and boron atoms
in the nanoheterostructure respectively.

The calculated formation energies per atom for each nano-
heterostructure is tabulated in Table 1. Observations showed that for all
concentrations, the formation energy is lower when carbon atoms or
boron and aluminium nitride atoms form clusters in the nano-
heterostructure. Therefore, it is energetically more favourable that car-
bon atoms or boron and aluminium nitride atoms occupy clustering
positions in the novel 2D nanoheterostructures. In addition, all of the
newly fabricated 2D nanoheterostructures have negative formation en-
ergies, which shows that these AlN:CC:BN, AlN:CC:CC:BN and
CC:BN:AlN:CC structures are thermodynamically stable. Further, we
calculated the formation energy per atom for AlN and BN sheets and had



Fig. 1. Simulated nanoheterostructures of CC:AlN:BN. (a) AlN:CC:BN nanoheterostructure configuration; (b) AlN:CC:CC:BN nanoheterostructure configuration; (c)
CC:BN:AlN:CC nanoheterostructure configuration. A 2 � 2-unit cell is shown for better representation of chemical bonds and structures, where a 32-atom CC supercell
is doped with AlN and BN atoms with carbon concentrations of 50% used in the calculations.

Table 1
Formation energy per atom calculated using Equation (1) for ternary
AlxNy =2 : CC1�x�y�z : BzNy =2, (xþ yþ z ¼ 0:5) compounds.

Nanoheterostructure % doping of atoms formation energy/atom (eV)

(a) AlN:CC:BN 0:5 �5.619
(b) AlN:CC:CC:BN 0:5 �5.876
(c) CC:BN:AlN:CC 0:5 �5.948
h-BN �1.171
AlN �1.596
CC 0.008

Table 3
Optimized Bond Lengths of the AlN, CC, BN and their Nanoheterostructures.

Nanoheterostructure Bond lengths (Å)

Al–C Al–N C–C B–N C–N B–C

AlN 1.786
CC 1.421
BN 1.451
AlN:CC:BN 1.993 1.841 1.395 1.390 1.383 1.481
AlN:CC:CC:BN 1.907 1.743 1.438 1.559 1.463 1.568
CC:BN:AlN:CC 1.981 1.932 1.434 1.593 1.333 1.644

V.W. Elloh et al. Hybrid Advances 3 (2023) 100045
their values to be �1.596 and �1.473 eV respectively. They are far
greater than the formation energies per atom in Table 1 for all the novel
nanoheterostructures designed, indicating new nanoheterostructures are
more stable than them.

The computations indicate that in AlN:CC:CC:BN and CC:BN:AlN:CC
nanoheterostructures, clustering of CC chains and AlN and BN chains
together is favoured over scattering of CC and AlN and BN chains within
the ternary structures. AlN:CC:CC:BN and CC:BN:AlN:CC clustered con-
figurations being more stable compared to isolated chain configuration,
AlN:CC:BN. In Table 2, it is observed that as a result of incorporating AlN
and BN layers in 2D CC sheet, the CC supercell widens and the volume of
the simulated 32-atom AlN:CC:CC:BN, CC:BN:AlN:CC and AlN:CC:BN
novel nanoheterostructures increased from initial volume of 582.091 for
2D CC sheet to 802.472, 803.999 and further to 837.708 Å3 respectively.

In the AlN:CC:BN configuration investigated in Table 3, we observed
that C–C bond and B–N bond are of slightly smaller lengths, 1.395 and
1.390 Å, respectively as compared to that in the graphene CC and boron
nitride sheets, 1.421 and 1.451 Å respectively. This is indicative of stiffer
Table 2
Optimized lattice parameters, cell volume and energy band gap of different nanohete

Nanoheterostructure a(Å) b(Å) c(Å) V(Å3)

CC 9.878 8.556 6.889 582.091
AlN:CC:BN 12.570 9.622 6.924 837.708
AlN:CC:CC:BN 13.139 8.748 7.009 802.472
CC:BN:AlN:CC 12.228 9.937 6.616 803.999

3

bonding in AlN:CC:BN configuration and preferring isolated chains of CC,
BN and AlN over bigger clusters of the same atoms in graphene and boron
nitride sheets. However, in AlN:CC:CC:BN, shorter Al–N bond length of
1.743 Å compared with 1.786 Å in AlN sheet and hence stronger bond is
found to be indicative of more stability of segregated layered structures
of BN and AlN. Moreover, C–C, C–N and B–N bonds are found to be more
stiffer in CC:BN:AlN:CC structure than B–N, C–C and Al–N respectively in
pristine boron nitride, graphene and aluminium nitride 2D structures
respectively, resulting in their stability and rigidity due to strong cova-
lent bonding characteristics. The nanoheterostructures have outstanding
chemical stability, high anisotropy and high thermal and dynamic
stabilities.
3.2. Electronic properties

The electronic band structures at high-symmetry k-points for
AlN:CC:BN, AlN:CC:CC:BN and CC:BN:AlN:CC nanoheterostructures are
rostructures.

E(eV) Space Group Point Group Crystal System

0.00 P6/mmm [191] 6/mmm Hexa-gonal
0.87 P63/mmc [194] 6/mmm Hexa-gonal
0.43 P63/mmc [186] 6 mm Hexa-gonal
0.65 P63/mmc [194] 6/mmm Hexa-gonal



V.W. Elloh et al. Hybrid Advances 3 (2023) 100045
shown in Fig. 2(a–c). The band gaps of pristine AlN, BN and CC 2D sheets
are found to be 3.269, 4.270 and 0.000 eV respectively. The calculated
band gaps of AlN:CC:BN, AlN:CC:CC:BN and CC:BN:AlN:CC nano-
heterostructures are found to be 0.87, 0.43 and 0.65 eV respectively.
Observations show that, Fig. 2(a) has a direct band gap while Fig. 2(b and
c) show indirect band gaps at the M-point. These nanoheterostructures
are useful for applications in electronic devices such as sensors and en-
ergy systems. The novel 2D nanoheterostructures have tunable band gaps
and possess potential applications in many fields, notably optical, opto-
electronic and micro-electro-mechanical systems. We noted that incor-
poration of BN and AlN chains into graphene CC 2D layers lowers the
Fig. 2. Calculated band structures at high-symmetry k-points for (a) AlN:CC:BN,
(b) AlN:CC:CC:BN and (c) CC:BN:AlN:CC nanoheterostructure configurations.

4

electronic band gaps of BN and AlN sheets. On the other hand, it opens
gaps in the 2D CC:AlN:BN nanoheterostructures. The gaps occur due to
mixed hybridization of valence states of Al, B and N with that of C atoms.
The calculated values of the band gaps, Eg, are presented in Table 2.

Detailed analysis of the nature of interactions and origin of gaps in
these nanoheterostructures was performed. We plotted the DOS and
projected DOS (p-DOS) of AlN:CC:BN, AlN:CC:CC:BN and CC:BN:AlN:CC
nanoheterostructures as shown in Fig. 3(a–c) and Fig. 4(a–c) respectively
to carry out the analysis. Visualizing the atomic orbitals, we noted that
the DOS near the gaps is essentially of pz character occurring from the
antibonding and bonding of Al and N states hybridizing with those of pz
states of carbon. Similar hybridization of states is observed due to boron
atoms in the nanoheterostructures. The position of the energy gap due to
such hybridization is very crucial such that upon doping of CC by
different coverage or configurations of AlN or BN, the energy gap occurs
at the EF. For the purposes of the present work, the Figures (3 & 4) show
only positive contributions to the total and partial spin-polarized states of
electrons for the nanoheterostructure configurations. In order to fully
understand the role of each of the contributions from the atomic-orbitals
to the electron density of states (DOS) of nanoheterostructure configu-
rations, Fig. 5(a, b & c) show in the same plot the DOS and TDOS for the
novel hybrid 2D class of ternary nanoheterostructures (see Fig. 6(a–c) are
the total electronic density of states (t-DOS) with fermi energy level set at
zero for the nanoheterostructures.

For the ternary structures, the calculated band gaps are given in
Table 2. From the electronic band structure plots analysis, we observed
that these structures are direct band gap materials with band gap values
of 0.87, 0.43 and 0.65 eV, with the valance band and conduction band to
be located at the γ k-point. A comparison with the band structures of CC
graphene, BN and AlN with the new 2D nanoheterostructures shows that
new bands are formed due to hybridization of states in the new 2D
ternary compounds. These new forms of hybridized 2D materials will
facilitate the development of band gap engineering and applications, in
particular, in nanoelectronics and nano-optics.

3.3. Charge density

The charge density plots in Fig. 7 show a homogenous charge dis-
tribution among the nitrogen, boron, aluminium and carbon atoms
signifying that a significant chemical interaction took place. In terms of
charge distribution, there is a uniform sharing between the nitrogen and
carbon atoms with respect to electronegativity values of 3.04 and 2.55.
There is also an excellent charge distribution between the aluminium and
boron atoms because of similar electronegativity values of 1.61 and 2.04
respectively. The PDOS in Fig. 4 indicate that the p-orbitals of carbon,
boron, aluminium and nitrogen atoms all contributed significantly to the
total density of states. The reason for this can be traced back to the charge
density plots in Fig. 7. The plots show higher density of charges around
the carbon and nitrogen atoms. This is apparently due to nitrogen having
comparable electronegativity value to that of carbon. As a result, the
carbon and nitrogen atoms draw more electrons to themselves.

3.4. Optical properties calculated ultra violet optical absorption

Fig. 8(a–c) show the calculated anisotropic optical absorption spectra
for (a) AlN:CC:BN, (b) AlN:CC:CC:BN and (c) CC:BN:AlN:CC nano-
heterostructure configurations. The nanoheterostructures have absorp-
tion for visible and UV frequencies in both parallel and perpendicular
field directions. In the optical absorption spectra of the nano-
heterostructures, the large anisotropy is observed between parallel and
perpendicular field directions. For AlN:CC:BN, the infrared and visible
frequencies having photon energies below 5.58 eV and above 7.35 eV,
the nanoheterostructure shows negligible optical absorption in both
cases, i.e., in-plane direction and out-plane direction to field. This
nanoheterostructure material shows the strongest absorption peak at
photon energy of 6.80 eV in the ultra-violet region for the out-plane



Fig. 3. Electronic density of states (DOS) for (a) AlN:CC:BN, (b) AlN:CC:CC:BN
and (c) CC:BN:AlN:CC nanoheterostructure configurations, with fermi energy
level set at zero.

Fig. 4. Projected density of states (p-DOS) for (a) AlN:CC:BN, (b) AlN:CC:CC:BN
and (c) CC:BN:AlN:CC nanoheterostructure configurations, with fermi energy
level set at zero.

V.W. Elloh et al. Hybrid Advances 3 (2023) 100045

5



Fig. 5. Projected electronic density of states (DOS) and total DOS (t-DOS)
superimposed for (a) AlN:CC:BN, (b) AlN:CC:CC:BN and (c) CC:BN:AlN:CC
nanoheterostructure configurations. The Fermi energy level, EF, is set as zero on
the energy scales.

Fig. 6. Total electronic density of states (t-DOS) with fermi energy level set at
zero for (a) AlN:CC:BN, (b) AlN:CC:CC:BN and (c) CC:BN:AlN:CC nano-
heterostructure configurations.

V.W. Elloh et al. Hybrid Advances 3 (2023) 100045
direction, i.e., perpendicular direction. In the AlN:CC:CC:BN nano-
heterostructure, the infrared and visible frequencies having photon en-
ergies below 5.71 eV and above 7.08 eV, the nanoheterostructure shows
negligible optical absorption in both cases. This nanoheterostructure
material shows the strongest absorption peak at photon energy of 6.12 eV
6

in the ultra-violet region for the out-plane direction. Concerning
CC:BN:AlN:CC nanoheterostructure, the infrared and visible frequencies
having photon energies below 5.85 eV and above 7.21 eV, the nano-
heterostructure shows negligible optical absorption in both in-plane and
out-plane directions to field. This nanoheterostructure material shows
the strongest absorption peak at photon energy of 6.26 eV in the ultra-
violet region for the out-plane direction. These 2D nano-
heterostructures with high anisotropy and stability can open new era of



Fig. 7. Calculated self-consistent charge density isolines and isosurfaces of (a) AlN:CC:BN, (b) AlN:CC:CC:BN and (c) CC:BN:AlN:CC nanoheterostructure configu-
rations. The rainbow type color-coding refers to violet as regions of maximum charge density which decreases gradually finally to red as region of minimum charge
density. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)

V.W. Elloh et al. Hybrid Advances 3 (2023) 100045

7



Fig. 8. Calculated optical absorption spectra of (a) AlN:CC:BN, (b)
AlN:CC:CC:BN and (c) CC:BN:AlN:CC nanoheterostructure configurations.

V.W. Elloh et al. Hybrid Advances 3 (2023) 100045
optoelectronic technology due to their orientation dependent and fre-
quency dependent properties. These low symmetrical systems with
diverse properties and features can become solution for frequency and
direction dependent devices due to their anisotropy.

4. Conclusions

The current manuscript described the application of DFT in designing
8

novel nanoheterostructures. We investigated the ground-state structural,
electronic and optical properties of novel 2D nanoheterostructures from
2D graphene, aluminium nitride and boron nitride. We discussed the
stability through calculation of formation energies of different nano-
heterostructures, investigating three different doping patterns for
CC:AlN:BN nanoheterostructures. The calculated band gaps of the novel
nanoheterostructures are found to be 0.87, 0.43 and 0.65 eV respectively.
These novel hybrid 2D nanoheterostructures are found to exhibit both
direct and indirect band gaps. They have tunable band gaps and have
potential applications in nanoscale semiconducting and optoelectronic
devices, notably optical, optoelectronic and micro-electro-mechanical
systems. With these proposed bandgap tuning nanoheterostructures,
one may expect the property-oriented designs of B, C, N, Al-based
nanoheterostructures to meet the ever-growing demands of future
high-performance devices in optical, optoelectrical, imaging, sensing and
other electronic application fields. These results may provide guidance in
practical engineering applications, specifically to tune the band gap in 2D
materials. Finally, our results are useful to provide an explanation of the
formation of hybridized 2D nanomaterials. This new form of hybridized
2D material facilitates the development of band gap engineering and
applications, in particular, in nanoelectronics and nano-optics. To
generalize, we would like to emphasize that DFT calculations should not
only be considered useful for studying some selected cases, i.e., com-
pounds with a given composition as in the present case, but they are very
useful to produce a database for searching a large space of possible
structural configurations. Our case study could provide some guidelines
for the industrialists and academic scientists in the development of new
materials.

Funding

This research received no external funding.

Conflict of interest disclosure

The author(s) declare(s) that there is no conflict of interest regarding
the publication of this paper.

Data availability statement

The DFT data used to support the findings of this study are included
within the article.

Declaration of competing interest

The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.

Acknowledgments

The authors would like to acknowledge the financial support from the
Ghana Government Book and Research Allowance for tertiary in-
stitutions. V. W. E., acknowledges financial support from the University
of Ghana Pan African Doctoral Academy. Authors are grateful to the
Centre for High Performance Computing (CHPC), Cape Town, South
Africa, for computer time on the Lengau” cluster.

References

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	Design of novel hybrid 2D nanomaterials for optical, optoelectronic and micro-electro-mechanical systems applications
	1. Introduction
	2. Computational details
	3. Results and discussions
	3.1. Geometry and structural stability
	3.2. Electronic properties
	3.3. Charge density
	3.4. Optical properties calculated ultra violet optical absorption

	4. Conclusions
	Funding
	Conflict of interest disclosure
	Data availability statement
	Declaration of competing interest
	Acknowledgments
	References