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HomeKey Engineering MaterialsKey Engineering Materials Vol. 806Theoretical Investigation of NiI2 Based Bilayer...

Theoretical Investigation of NiI₂ Based Bilayer Heterostructures

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Abstract:

The electronic structure of nickel iodide monolayer in NiI₂/ScX₂ (X = S, Se and Te) and NiI₂/NiTe₂ heterostructures was investigated by density functional theory (DFT). The spin-asymmetric semiconducting behavior of NiI₂ monolayer in these interfaces was observed. The width of the band gap of the NiI₂ monolayer practically does not change in heterostructures and remains at the level of 1.7 and 3.0 eV for minor and major spin channels, respectively. The NiI₂ layer can be p-doped by stacking with ScX₂ dichalcogenides. On the contrary, charge transfer (~0.01 |e| per f.u.) from NiTe₂ leads to n-doping of NiI₂. As a result, the Fermi level shifts up to the area of NiI₂ conduction band with spin down carriers only, which gives prospects of using this material in spin filter applications. The electronic structure of NiI₂/ScTe₂ under isotropic deformation in the plane remains the same under tension and compression within 5%, except for a small change in the band gap in the composite layers of NiI₂ within 25%. This allows one to conclude about the stability of the electronic properties under deformations, which gives possibility to use the heterostructures in flexible electronics devices.

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Key Engineering Materials (Volume 806)

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10-16

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.806.10

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Online since:

June 2019

Authors:

Natalia S. Mikhaleva*, Maxim A. Visotin, Zakhar I. Popov

Keywords:

2D Semiconductors, Ab Initio Calculations, Heterostructures, NiI₂, Transition Metal Dichalcogenides

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[1] M. Chhowalla, D. Jena, H. Zhang, Two-dimensional semiconductors for transistors, Nat. Rev. Mater. 1 (2016) 16052.

[2] D. Deng, K.S. Novoselov, Q. Fu, N. Zheng, Z. Tian, X. Bao, Catalysis with two-dimensional materials and their heterostructures, Nat. Nanotechnol. 11 (2016) 218–230.

DOI: 10.1038/nnano.2015.340

[3] J. Pető, T. Ollár, P. Vancsó, Z.I. Popov, G.Z. Magda, G. Dobrik, C. Hwang, P.B. Sorokin, L. Tapasztó, Spontaneous doping of the basal plane of MoS2 single layers through oxygen substitution under ambient conditions, Nat. Chem. 10 (2018) 1246–1251.

DOI: 10.1038/s41557-018-0136-2

[4] B. Mendoza-Sánchez, Y. Gogotsi, Synthesis of Two-Dimensional Materials for Capacitive Energy Storage, Adv. Mater. 28 (2016) 6104–6135.

DOI: 10.1002/adma.201506133

[5] K.F. Mak, J. Shan, Photonics and optoelectronics of 2D semiconductor transition metal dichalcogenides, Nat. Photonics. 10 (2016) 216–226.

DOI: 10.1038/nphoton.2015.282

[6] D.V. Shtansky, K.L. Firestein, D.V. Golberg, Fabrication and application of BN nanoparticles, nanosheets and their nanohybrids, Nanoscale. 10 (2018) 17477–17493.

DOI: 10.1039/c8nr05027a

[7] Y. Bekenstein, B.A. Koscher, S.W. Eaton, P. Yang, A.P. Alivisatos, Highly Luminescent Colloidal Nanoplates of Perovskite Cesium Lead Halide and Their Oriented Assemblies, J. Am. Chem. Soc. 137 (2015) 16008–16011.

DOI: 10.1021/jacs.5b11199

[8] T. Montini, M. Melchionna, M. Monai, P. Fornasiero, Fundamentals and Catalytic Applications of CeO2 -Based Materials, Chem. Rev. 116 (2016) 5987–6041.

DOI: 10.1021/acs.chemrev.5b00603

[9] I.V. Chepkasov, M.A. Visotin, E.A. Kovaleva, A.M. Manakhov, V.S. Baidyshev, Z.I. Popov, Stability and Electronic Properties of PtPd Nanoparticles via MD and DFT Calculations, J. Phys. Chem. C. 122 (2018) 18070–18076.

DOI: 10.1021/acs.jpcc.8b04177

[10] M. Chhowalla, H.S. Shin, G. Eda, L.-J. Li, K.P. Loh, H. Zhang, The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets, Nat. Chem. 5 (2013) 263–275.

DOI: 10.1038/nchem.1589

[11] M. Bonilla, S. Kolekar, Y. Ma, H.C. Diaz, V. Kalappattil, R. Das, T. Eggers, H.R. Gutierrez, M.-H. Phan, M. Batzill, Strong room-temperature ferromagnetism in VSe2 monolayers on van der Waals substrates, Nat. Nanotechnol. 13 (2018) 289–293.

DOI: 10.1038/s41565-018-0063-9

[12] Z.I. Popov, N.S. Mikhaleva, M.A. Visotin, A.A. Kuzubov, S. Entani, H. Naramoto, S. Sakai, P.B. Sorokin, P.V. Avramov, The electronic structure and spin states of 2D graphene/VX2 (X = S, Se) heterostructures, Phys. Chem. Chem. Phys. 18 (2016) 33047–33052.

DOI: 10.1039/c6cp06732h

[13] N.S. Mikhaleva, M.A. Visotin, A.A. Kuzubov, Z.I. Popov, VS2/Graphene Heterostructures as Promising Anode Material for Li-Ion Batteries, J. Phys. Chem. C. 121 (2017) 24179–24184.

DOI: 10.1021/acs.jpcc.7b07630

[14] V.V. Kulish, W. Huang, Single-layer metal halides MX2 (X = Cl, Br, I): stability and tunable magnetism from first principles and Monte Carlo simulations, J. Mater. Chem. C. 5 (2017) 8734–8741.

DOI: 10.1039/c7tc02664a

[15] T. Kurumaji, S. Seki, S. Ishiwata, H. Murakawa, Y. Kaneko, Y. Tokura, Magnetoelectric responses induced by domain rearrangement and spin structural change in triangular-lattice helimagnets NiI2 and CoI2, Phys. Rev. B. 87 (2013).

DOI: 10.1103/physrevb.87.014429

[16] X. Liu, R. Hu, L. Chai, H. Li, J. Gu, Y. Qian, Synthesis and Characterization of Hexagonal NiTe2 Nanoplates, J. Nanosci. Nanotechnol. 9 (2009) 2715–2718.

DOI: 10.1166/jnn.2009.dk14

[17] L. Jiang, Y.-J. Zhu, J.-B. Cui, Cetyltrimethylammonium bromide assisted self-assembly of NiTe2 nanoflakes: Nanoflake arrays and their photoluminescence properties, J. Solid State Chem. 183 (2010) 2358–2364.

DOI: 10.1016/j.jssc.2010.08.004

[18] Y.-X. Lei, J.-P. Zhou, Q. Ul Hassan, J.-Z. Wang, One-step synthesis of NiTe2 nanorods coated with few-layers MoS2 for enhancing photocatalytic activity, Nanotechnology. 28 (2017) 495602.

DOI: 10.1088/1361-6528/aa94ae

[19] H. Zhang, X. Lin, Z.-K. Tang, Stable ScS2 nanostructures with tunable electronic and magnetic properties, Solid State Commun. 220 (2015) 12–16.

DOI: 10.1016/j.ssc.2015.06.022

[20] G. Kresse, J. Hafner, Ab initio molecular dynamics for liquid metals, Phys. Rev. B. 47 (1993) 558–561.

DOI: 10.1103/physrevb.47.558

[21] G. Kresse, J. Hafner, Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium, Phys. Rev. B. 49 (1994) 14251–14269.

DOI: 10.1103/physrevb.49.14251

[22] G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B. 54 (1996) 11169–11186.

DOI: 10.1103/physrevb.54.11169

[23] P. Hohenberg, W. Kohn, Inhomogeneous Electron Gas, Phys. Rev. 136 (1964) B864–B871.

DOI: 10.1103/physrev.136.b864

[24] W. Kohn, L.J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Phys. Rev. 140 (1965) A1133–A1138.

DOI: 10.1103/physrev.140.a1133

[25] P.E. Blöchl, Projector augmented-wave method, Phys. Rev. B. 50 (1994) 17953–17979.

DOI: 10.1103/physrevb.50.17953

[26] G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B. 59 (1999) 1758–1775.

DOI: 10.1103/physrevb.59.1758

[27] J.P. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77 (1996) 3865–3868.

DOI: 10.1103/physrevlett.77.3865

[28] S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, A.P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study, Phys. Rev. B. 57 (1998) 1505–1509.

DOI: 10.1103/physrevb.57.1505

[29] L. Wang, T. Maxisch, G. Ceder, Oxidation energies of transition metal oxides within the GGA + U framework, Phys. Rev. B. 73 (2006).

DOI: 10.1103/physrevb.73.195107

[30] R. Mohammad, S. Katirciouglu, A comparative study for structural and electronic properties of single-crystal ScN, Condens. Matter Phys. 14 (2011) 23701.

DOI: 10.5488/cmp.14.23701

[31] J. Zhou, Q. Sun, Magnetism of Phthalocyanine-Based Organometallic Single Porous Sheet, J. Am. Chem. Soc. 133 (2011) 15113–15119.

DOI: 10.1021/ja204990j

[32] J. Zhou, Q. Wang, Q. Sun, Y. Kawazoe, P. Jena, Strain-Induced Spin Crossover in Phthalocyanine-Based Organometallic Sheets, J. Phys. Chem. Lett. 3 (2012) 3109–3114.

DOI: 10.1021/jz301303t

[33] S. Grimme, Semiempirical GGA-type density functional constructed with a long-range dispersion correction, J. Comput. Chem. 27 (2006) 1787–1799.

DOI: 10.1002/jcc.20495

[34] H.J. Monkhorst, J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B. 13 (1976) 5188–5192.

DOI: 10.1103/physrevb.13.5188

[35] C. Ataca, H. Şahin, S. Ciraci, Stable, Single-Layer MX2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure, J. Phys. Chem. C. 116 (2012) 8983–8999.

DOI: 10.1021/jp212558p

[36] S.-H. Lin, J.-L. Kuo, Towards the ionic limit of two-dimensional materials: monolayer alkaline earth and transition metal halides, Phys. Chem. Chem. Phys. 16 (2014) 20763–20771.

DOI: 10.1039/c4cp02048k

[37] V.V. Kulish, W. Huang, Single-layer metal halides MX2 (X = Cl, Br, I): stability and tunable magnetism from first principles and Monte Carlo simulations, J. Mater. Chem. C. 5 (2017) 8734–8741.

DOI: 10.1039/c7tc02664a

[38] X. Wang, Z. Song, W. Wen, H. Liu, J. Wu, C. Dang, M. Hossain, M.A. Iqbal, L. Xie, Potential 2D Materials with Phase Transitions: Structure, Synthesis, and Device Applications, Adv. Mater. (2018) 1804682.

DOI: 10.1002/adma.201804682