Bandgap engineered novel g-C<sub>3</sub>N<sub>4</sub>/G/h-BN heterostructure for electronic applications

Santosh Kumar Gupta; Rupesh Shukla

doi:10.1088/1674-4926/40/3/032801

J. Semicond. > 2019, Volume 40?>?Issue 3?> 032801

ARTICLES

Bandgap engineered novel g-C₃N₄/G/h-BN heterostructure for electronic applications

Santosh Kumar Gupta^1, and Rupesh Shukla^2,

+ Author Affiliations

Corresponding author: Santosh Kumar Gupta, E-mail: skg@mnnit.ac.in,; Rupesh Shukla, ritarupeshshukla@gmail.com

DOI: 10.1088/1674-4926/40/3/032801

Abstract: The effect of an external electric field on the bandgap is observed for two proposed heterostructures graphitic carbon nitride-graphene-hexagonal boron nitride (g-C₃N₄/G/h-BN) in hexagonal stack (AAA) and graphene-graphitic carbon nitride-hexagonal boron nitride (G/g-C₃N₄/h-BN) in Bernal stack (ABA). Their inter-layer distance, binding energy and effective mass has also been calculated. The structure optimization has been done by density functional theory (DFT) with van der Waals corrections. The inter-layer distance, bandgap, binding energy and effective mass has been listed for these heterostructures and compared with that of bilayer graphene (BLG), graphene-hexagonal boron nitride (G/h-BN) hetero-bilayer, graphene-graphitic carbon nitride (G/g-C₃N₄) hetero-bilayer and graphitic carbon nitride-graphene- graphitic carbon nitride (g-C₃N₄/G/g-C₃N₄) heterostructure in Bernal and hexagonal stack. g-C₃N₄/G/h-BN is found to offer lower effective mass and larger bandgap opening among the considered heterostructures.

Key words: bandgap, graphene, h-BN, g-C₃N₄, binding energy, DFT

References

[1]	Geim A K, Novoselov K S. The rise of graphene. Nat Mater, 2007, 6: 183 doi: 10.1038/nmat1849
[2]	Gupta M, Gaur N, Kumar P, et al. Tailoring the electronic properties of a Z-shaped graphene field effect transistor via B/N doping. Phys Lett A, 2015, 379: 710 doi: 10.1016/j.physleta.2014.12.046
[3]	Novoselov K S, Geim A K, Morozov S. Electric field effect in atomically thin carbon films. Science, 2004, 306: 666 doi: 10.1126/science.1102896
[4]	Wang X R, Ouyang Y J, Li X L, et al. Room-temperature all semiconducting sub-10-nm Graphene nanoribbon field-effect transistors. Phys Rev Lett, 2008, 100: 206803 doi: 10.1103/PhysRevLett.100.206803
[5]	Giovannetti G, Khomyakov P A, Brocks G, et al. Substrate induced band gap in Graphene on hexagonal boron nitride: Ab initio density functional calculations. Phys Rev B, 2007, 76: 073103 doi: 10.1103/PhysRevB.76.073103
[6]	Ao Z M, Peeters F M. electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene. J Phys Chem C, 2010, 114(34): 14503 doi: 10.1021/jp103835k
[7]	Zhou J, Wu M M, Zhou X, et al. Tuning electronic and magnetic properties of Graphene by surface modification. Appl Phys Lett, 2009, 95: 103108 doi: 10.1063/1.3225154
[8]	Choi S M, Jhi S H, Son Y W. Effects of strain on electronic properties of Graphene. Phys Rev B, 2010, 81: 081407 doi: 10.1103/PhysRevB.81.081407
[9]	Zhang Y, Tang T T, Girit C, et al. Direct observation of a widely tunable bandgap in bilayer graphene. Nature, 2009, 459: 820 doi: 10.1038/nature08105
[10]	Tao W, Qing G, Yan L, et al. A comparative investigation of an AB- and AA-stacked bilayer Graphene sheet under an applied electric field: A density functional theory study. Chin Phys B, 2012, 21(6): 067301 doi: 10.1088/1674-1056/21/6/067301
[11]	Avetisyan A A, Partoens B, Peeters F M. Stacking order dependent electric field tuning of the band gap in Graphene multilayers. Phys Rev B, 2010, 81: 115432 doi: 10.1103/PhysRevB.81.115432
[12]	Zhu J, Xiao P, Li H, et al. Graphitic Carbon Nitride: Synthesis, Properties, and Applications in Catalysis. ACS Appl Mater Interf, 2014, 6: 16449 doi: 10.1021/am502925j
[13]	Li X R, Dai Y, Ma Y D, et al. Graphene/g-C₃N₄ bilayer: considerable band gap opening and effective band structure engineering. Phys Chem Chem Phys, 2014, 16: 4230 doi: 10.1039/c3cp54592j
[14]	Dong M M, He C, Zhang W X, et al. Tunable and sizable bandgap of g-C₃N₄/Graphene/g-C₃N₄ sandwich heterostructure: a Van Der Waals density functional study. J Mater Chem C, 2017, 5: 3830 doi: 10.1039/C7TC00386B
[15]	Hu Wei, Li Zhenyu, Yang Jinlong. Structural, electronic, and optical properties of hybrid silicene and graphene nanocomposite. J Chem Phys, 2013, 139: 154704 doi: 10.1063/1.4824887
[16]	Atomistix Toolkit version 2017.1, Synopsys Quantum Wise A/S (www.quantumwise.com)
[17]	Smidstrup S, et al. First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach. Phys Rev B, 2017, 96: 195309 doi: 10.1103/PhysRevB.96.195309
[18]	Schlipf M, Gygi F. Optimization algorithm for the generation of ONCV pseudopotentials. Comp Phys Commun, 2015, 196: 36 doi: 10.1016/j.cpc.2015.05.011
[19]	Setten M J van, et al. The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table. Comp Phys Comm, 2018, 226: 39-54 doi: 10.1016/j.cpc.2018.01.012
[20]	Stokbro K, et al. Semiempirical model for nanoscale device simulations, Phys Rev B, 2010, 82: 075420 doi: 10.1103/PhysRevB.82.075420
[21]	Pulay P. Convergence acceleration of iterative sequences, The case of SCF iteration. Chem Phys Lett, 1980, 73(2): 393 doi: 10.1016/0009-2614(80)80396-4
[22]	Wang J, Ma F, Sun M. Graphene, hexagonal boron nitride, and their heterostructures: properties and applications. RSC Adv, 2017, 7, 16801 doi: 10.1039/C7RA00260B
[23]	Ghosh R K, Mahapatra S. Proposal for Graphene-Boron Nitride Heterobilayer Based Tunnel FET. IEEE Trans Nanotechnol, 2013, 12(5): 665 doi: 10.1109/TNANO.2013.2272739
[24]	Ramasubramaniam A, Naveh D, Towe E. Tunable band gaps in bilayer Graphene/h-BN heterostructures. Nano Lett, 2011, 11: 1070 doi: 10.1021/nl1039499

Fig. 1. (Color online) Proposed heterostructures (a) G/g-C₃N₄/h-BN in ABA stack and (b) g-C₃N₄/G/h-BN in AAA stack.

DownLoad: Full-Size Img PowerPoint

Fig. 2. (Color online) Band structure of BLG in Bernal (AB) stack at (a) 0 and (b) 4 V/nm.

DownLoad: Full-Size Img PowerPoint

Fig. 3. (Color online) Bandgap in Bernal stack w.r.t. (a) Electric field (E) keeping interlayer distance d₁ = d₂ = 2.8 ? and (b) interlayer distance (keeping d₁ = d₂) and E = 6 V/nm.

DownLoad: Full-Size Img PowerPoint

Fig. 4. (Color online) Bandgap in hexagonal stack w.r.t. (a) Electric field (E) keeping interlayer distance d₁ = d₂ = 2.8 ? and (b) interlayer distance (keeping d₁ = d₂) and E = 6 V/nm.

DownLoad: Full-Size Img PowerPoint

Fig. 5. (Color online) Binding energies for (1) GBL -AB stack, (2) GBL-AA, (3) G/BN-AB, (4) G/BN-AA, (5) G/C₃N₄-AB, (6) G/C₃N₄-AA, (7) BN/G/BN-AB, (8) BN/G/BN-AA, (9) C₃N₄/G/C₃N₄-ABA, (10) C₃N₄/G/C₃N₄-AAA, (11) G/C₃N₄/BN- ABA, and (12) C₃N₄/G/BN-AAA.

DownLoad: Full-Size Img PowerPoint

Table 1. Interlayer distance in Bernal stack.

Graphene structure	Inter atomic distance (?)
	at 0 V/nm		at 6 V/nm
	d₁	d₂	d₁	d₂
BLG^[9]	3.157	–	3.138	–
G/BN^[23]	3.129	–	3.122	–
G/C₃N₄^[13]	3.108	–	3.056	–
BN/G/BN^[24]	3.265	3.265	3.292	3.258
C₃N₄/G/C₃N₄^[14]	3.107	3.110	3.132	3.119
G/C₃N₄/BN	3.239	3.126	3.173	3.100

DownLoad: CSV

Table 2. Interlayer distance in hexagonal stack.

Graphene structure	Inter atomic distance (?)
	at 0 V/nm		at 6 V/nm
	d₁	d₂	d₁	d₂
BLG^[9]	3.367	–	3.282	–
G/BN^[23]	3.320	–	3.279	–
G/C₃N₄^[13]	3.108	–	3.056	–
BN/G/BN^[24]	3.297	3.295	3.292	3.258
C₃N₄/G/C₃N₄^[14]	3.0	3.0	3.094	2.982
C₃N₄/G/BN	3.294	3.004	3.295	3.05

DownLoad: CSV

Table 3. Binding energies (E_b) for different heterostructures.

Graphene structure	Binding energies (E_b)
BLG	\small$E_{\rm graphene}-nE_{\rm C}$
G/BN	$E_{\rm heterostructure}-E_{\rm G}-E_{\rm BN}$
G/C₃N₄	${E_{\rm heterostructure}-{E_{\rm G}}-{E_{{\rm C_3}{\rm N_4}}}}$
BN/G/BN	$E_{\rm heterostructure}-E_{\rm G}-2 E_{\rm BN}$
C₃N₄/G/C₃N₄	$E_{\rm heterostructure}-{E_{\rm G}}-2 E_{{\rm C_3}{\rm N_4}}$
G/C₃N₄/BN	$E_{\rm heterostructure}-{E_G}-E_{\rm BN}-E_{{\rm C_3}{\rm N_4}}$
C₃N₄/G/BN	$E_{\rm heterostructure}-E_{\rm G}-E_{\rm BN}-E_{{\rm C_3}{\rm N_4}}$

DownLoad: CSV

Table 4. Effective mass at 6 V/nm field with interlayer distance (both d₁ and d₂) fixed at 2.8 ?.

Graphene structure	Bernal stack		Hexagonal stack
Graphene structure	Electron	Hole	Electron	Hole
BLG	0.300	0.335	0.436	0.527
G/BN	0.315	0.366	0.294	0.372
G/C₃N₄	0.286	0.324	0.268	0.349
BN/G/BN	0.316	0.471	0.360	0.390
C₃N₄/G/C₃N₄	0.335	0.347	0.345	0.371
G/C₃N₄/BN	0.354	0.415	–	–
C₃N₄/G/BN	–	–	0.274	0.346

DownLoad: CSV

[1]	Geim A K, Novoselov K S. The rise of graphene. Nat Mater, 2007, 6: 183 doi: 10.1038/nmat1849
[2]	Gupta M, Gaur N, Kumar P, et al. Tailoring the electronic properties of a Z-shaped graphene field effect transistor via B/N doping. Phys Lett A, 2015, 379: 710 doi: 10.1016/j.physleta.2014.12.046
[3]	Novoselov K S, Geim A K, Morozov S. Electric field effect in atomically thin carbon films. Science, 2004, 306: 666 doi: 10.1126/science.1102896
[4]	Wang X R, Ouyang Y J, Li X L, et al. Room-temperature all semiconducting sub-10-nm Graphene nanoribbon field-effect transistors. Phys Rev Lett, 2008, 100: 206803 doi: 10.1103/PhysRevLett.100.206803
[5]	Giovannetti G, Khomyakov P A, Brocks G, et al. Substrate induced band gap in Graphene on hexagonal boron nitride: Ab initio density functional calculations. Phys Rev B, 2007, 76: 073103 doi: 10.1103/PhysRevB.76.073103
[6]	Ao Z M, Peeters F M. electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene. J Phys Chem C, 2010, 114(34): 14503 doi: 10.1021/jp103835k
[7]	Zhou J, Wu M M, Zhou X, et al. Tuning electronic and magnetic properties of Graphene by surface modification. Appl Phys Lett, 2009, 95: 103108 doi: 10.1063/1.3225154
[8]	Choi S M, Jhi S H, Son Y W. Effects of strain on electronic properties of Graphene. Phys Rev B, 2010, 81: 081407 doi: 10.1103/PhysRevB.81.081407
[9]	Zhang Y, Tang T T, Girit C, et al. Direct observation of a widely tunable bandgap in bilayer graphene. Nature, 2009, 459: 820 doi: 10.1038/nature08105
[10]	Tao W, Qing G, Yan L, et al. A comparative investigation of an AB- and AA-stacked bilayer Graphene sheet under an applied electric field: A density functional theory study. Chin Phys B, 2012, 21(6): 067301 doi: 10.1088/1674-1056/21/6/067301
[11]	Avetisyan A A, Partoens B, Peeters F M. Stacking order dependent electric field tuning of the band gap in Graphene multilayers. Phys Rev B, 2010, 81: 115432 doi: 10.1103/PhysRevB.81.115432
[12]	Zhu J, Xiao P, Li H, et al. Graphitic Carbon Nitride: Synthesis, Properties, and Applications in Catalysis. ACS Appl Mater Interf, 2014, 6: 16449 doi: 10.1021/am502925j
[13]	Li X R, Dai Y, Ma Y D, et al. Graphene/g-C₃N₄ bilayer: considerable band gap opening and effective band structure engineering. Phys Chem Chem Phys, 2014, 16: 4230 doi: 10.1039/c3cp54592j
[14]	Dong M M, He C, Zhang W X, et al. Tunable and sizable bandgap of g-C₃N₄/Graphene/g-C₃N₄ sandwich heterostructure: a Van Der Waals density functional study. J Mater Chem C, 2017, 5: 3830 doi: 10.1039/C7TC00386B
[15]	Hu Wei, Li Zhenyu, Yang Jinlong. Structural, electronic, and optical properties of hybrid silicene and graphene nanocomposite. J Chem Phys, 2013, 139: 154704 doi: 10.1063/1.4824887
[16]	Atomistix Toolkit version 2017.1, Synopsys Quantum Wise A/S (www.quantumwise.com)
[17]	Smidstrup S, et al. First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach. Phys Rev B, 2017, 96: 195309 doi: 10.1103/PhysRevB.96.195309
[18]	Schlipf M, Gygi F. Optimization algorithm for the generation of ONCV pseudopotentials. Comp Phys Commun, 2015, 196: 36 doi: 10.1016/j.cpc.2015.05.011
[19]	Setten M J van, et al. The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table. Comp Phys Comm, 2018, 226: 39-54 doi: 10.1016/j.cpc.2018.01.012
[20]	Stokbro K, et al. Semiempirical model for nanoscale device simulations, Phys Rev B, 2010, 82: 075420 doi: 10.1103/PhysRevB.82.075420
[21]	Pulay P. Convergence acceleration of iterative sequences, The case of SCF iteration. Chem Phys Lett, 1980, 73(2): 393 doi: 10.1016/0009-2614(80)80396-4
[22]	Wang J, Ma F, Sun M. Graphene, hexagonal boron nitride, and their heterostructures: properties and applications. RSC Adv, 2017, 7, 16801 doi: 10.1039/C7RA00260B
[23]	Ghosh R K, Mahapatra S. Proposal for Graphene-Boron Nitride Heterobilayer Based Tunnel FET. IEEE Trans Nanotechnol, 2013, 12(5): 665 doi: 10.1109/TNANO.2013.2272739
[24]	Ramasubramaniam A, Naveh D, Towe E. Tunable band gaps in bilayer Graphene/h-BN heterostructures. Nano Lett, 2011, 11: 1070 doi: 10.1021/nl1039499

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Received: 25 March 2018 Revised: 06 August 2018 Online: Accepted Manuscript: 05 January 2019Uncorrected proof: 09 January 2019Published: 01 March 2019

The effect of an external electric field on the bandgap is observed for two proposed heterostructures graphitic carbon nitride-graphene-hexagonal boron nitride (g-C₃N₄/G/h-BN) in hexagonal stack (AAA) and graphene-graphitic carbon nitride-hexagonal boron nitride (G/g-C₃N₄/h-BN) in Bernal stack (ABA). Their inter-layer distance, binding energy and effective mass has also been calculated. The structure optimization has been done by density functional theory (DFT) with van der Waals corrections. The inter-layer distance, bandgap, binding energy and effective mass has been listed for these heterostructures and compared with that of bilayer graphene (BLG), graphene-hexagonal boron nitride (G/h-BN) hetero-bilayer, graphene-graphitic carbon nitride (G/g-C₃N₄) hetero-bilayer and graphitic carbon nitride-graphene- graphitic carbon nitride (g-C₃N₄/G/g-C₃N₄) heterostructure in Bernal and hexagonal stack. g-C₃N₄/G/h-BN is found to offer lower effective mass and larger bandgap opening among the considered heterostructures.

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Bandgap engineered novel g-C₃N₄/G/h-BN heterostructure for electronic applications

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Bandgap engineered novel g-C₃N₄/G/h-BN heterostructure for electronic applications

Bandgap engineered novel g-C₃N₄/G/h-BN heterostructure for electronic applications