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Journal of Computational Electronics
Published in: Journal of Computational Electronics 3/2019

06-06-2019

First-principles calculations of the structural, electronic, and optical properties of a ZnS/GaP van der Waals heterostructure

Authors: Aihu Xiong, Xiaolong Zhou

Published in: Journal of Computational Electronics | Issue 3/2019

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Abstract

Coupling with a narrow-band-gap semiconductor to form a van der Waals heterostructure is another feasible and simple strategy to improve the electronic and optical properties of the pure ZnS semiconductor. Using first-principles calculations based on density functional theory, the structural, electronic, and optical properties of such a ZnS/GaP heterostructure composed of GaP (1 1 1) and ZnS (1 1 1) are investigated herein. The results demonstrate that ABI stacking with an interlayer spacing of 3.1 Å is the most stable structure, having binding energy of 1.4 eV. Compared with an isolated monolayer, the light absorption characteristics of the ZnS/GaP heterostructure are greatly improved, showing a strong absorption peak in the ultraviolet, but the wide absorption region is extended to the visible light region, which still exhibits high absorption. Furthermore, by controlling the interlayer spacing or applying an external electric field or plane strain, the band gap of the heterostructure can be significantly and continuously tuned, and a direct–indirect band gap and semiconductor–metal transition occurs during this process. The excellent optical properties of the ZnS/GaP heterostructure, especially in the visible region, and its adjustable band gap characteristics indicate potential applications as photoanode materials and in optoelectronic devices.
previous article First-principles study on the electronic and optical properties of the ZnTe/InP heterojunction
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Literature
1.
Novoselov, K.S., Geim, A.K., Morozov, S.V., Jiang, D., Katsnelson, M.I., Grigorieva, I.V., Dubonos, S.V., Firsov, A.A.: Two-dimensional gas of massless Dirac fermions in graphene. Nature 438, 197–200 (2005)CrossRef
2.
Zhang, Y.B., Tan, Y.W., Stormer, H.L., Kim, P.: Experimental observation of the quantum Hall effect and Berry’s phase in graphene. Nature 438, 201–204 (2005)CrossRef
3.
Butler, S.Z., Hollen, S.M., Cao, L.Y., Gupta, J.A.: Progress, challenges, and opportunities in two-dimensional materials beyond graphene. ACS Nano 7, 2898–2926 (2013)CrossRef
4.
Cahangirov, S., Topsakal, M., Aktürk, E., Sahin, H., Ciraci, S.: Two- and one-dimensional honeycomb structures of silicon and germanium. Phys. Rev. Lett. 102, 236804 (2009)CrossRef
5.
Ma, S.Y., Zhou, P., Sun, L.Z., Zhang, K.W.: Two-dimensional tricycle arsenene with a direct band gap. Phys. Chem. Chem. Phys. 18, 8723–8729 (2016)CrossRef
6.
Li, L., Yu, Y., Ye, G.J., Ge, Q., Ou, X., Wu, H., Feng, D.L., Chen, X.H., Zhang, Y.B.: Black phosphorus field-effect transistors. Nat. Nanotechnol. 9, 372–377 (2014)CrossRef
7.
Splendiani, A., Sun, L., Zhang, Y.B., Li, T.S., Kim, J., Chim, C.Y., Galli, G.L., Wang, F.: Emerging photoluminescence in monolayer MoS2. Nano Lett. 10, 1271–1275 (2010)CrossRef
8.
Chhowalla, M., Shin, H.S., Eda, G., Li, L.J., Loh, K.P., Zhang, H.: The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets. Nat. Chem. 5, 263–275 (2013)CrossRef
9.
Ghoshal, T., Biswas, S., Kar, S., De, S.K.: ZnS nanowire arrays: synthesis, optical and field emission properties. J. Nanosci. Nanotechnol. 9, 5586–5591 (2009)CrossRef
10.
Karar, N.: Structure and photoluminescence studies on ZnS:Mn nanoparticles. J. Appl. Phys. 95, 656–660 (2004)CrossRef
11.
O’Regan, B., Grätzel, M.: A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films. Nature 353, 737–740 (1991)CrossRef
12.
Colvin, V.L., Schlamp, M.C., Alivisatos, A.P.: Light-emitting diodes made from cadmium selenide nanocrystals and a semiconducting polymer. Nature 370, 354–357 (1994)CrossRef
13.
Khosravi, A.A., Kundu, M., Jatwa, L., Deshpande, S.K., Bhagwat, U.A., Sastry, M.: Green luminescence from copper doped zinc sulphide quantum particles. Appl. Phys. Lett. 67, 2702–2704 (1995)CrossRef
14.
Zhao, S., Zhang, Y.W., Zhou, Y.M., Zhang, C., Sheng, X.L., Fang, J.S., Zhang, M.Y.: Reactable polyelectrolyte-assisted synthesis of BiOCl with enhanced photocatalytic activity. ACS Sustain. Chem. Eng. 5, 1416–1424 (2017)CrossRef
15.
Kalpana, K., Selvaraj, V.: Development of ZnS/SnS/A-FA nanorods at ambient temperature: binary catalyst for the removal of Congo red dye and pathogenic bacteria from wastewater. J. Ind. Eng. Chem. 41, 105–113 (2016)CrossRef
16.
Zhang, X., Zhang, J., Yu, J.Q., Zhang, Y., Cui, Z.X., Sun, Y., Hou, B.R.: Fabrication of InVO4/AgVO3 heterojunctions with enhanced photocatalytic antifouling efficiency under visible-light. Appl. Catal. B 220, 57–66 (2018)CrossRef
17.
Hassan, M.A., Kang, J.H., Johar, M.A., Ha, J.S., Ryu, S.W.: High-performance ZnS/GaN heterostructure photoanode for photoelectrochemical water splitting applications. Acta Mater. 146, 171–175 (2018)CrossRef
18.
Ren, K., Sun, M.L., Luo, Y., Wang, S.K., Yu, J., Tang, W.C.: First-principle study of electronic and optical properties of two-dimensional materials-based heterostructures based on transition metal dichalcogenides and boron phosphide. Appl. Surf. Sci. 476, 70–75 (2019)CrossRef
19.
Wang, Z.L., Zhang, H.Y., Cao, H.W., Wang, L.C., Wan, Z.Y., Hao, Y.F., Wang, X.T.: Facile preparation of ZnS/CdS core/shell nanotubes and their enhanced photocatalytic performance. Int. J. Hydrog. Energy 42, 17394–17402 (2017)CrossRef
20.
Hanifehpour, Y., Soltani, B., Amani-Ghadim, A.R., Hedayati, B., Khomami, B.: Praseodymium-doped ZnS nanomaterials: hydrothermal synthesis and characterization with enhanced visible light photocatalytic activity. J. Ind. Eng. Chem. 34, 41–50 (2016)CrossRef
21.
Liu, D.X., Li, X.Y., Shi, Z., Zhu, B.Y., Chen, X.B., Yang, J.H.: Synthesis of porous ZnS/ZnSe nanosheets for enhanced visible light photocatalytic activity. J. Mater. Sci.: Mater. Electron. 29, 11605–11612 (2018)
22.
Choi, Y.I., Lee, S., Kim, S.K., Kim, Y.I., Cho, D.W., Khan, M.M., Sohn, Y.K.: Fabrication of ZnO, ZnS, Ag-ZnS, and Au-ZnS microspheres for photocatalytic activities, CO oxidation and 2-hydroxyterephthalic acid synthesis. J. Alloys Compd. 675, 46–56 (2016)CrossRef
23.
Yazdani, E.B., Mehrizad, A.: Sonochemical preparation and photocatalytic application of Ag-ZnS-MWCNTs composite for the degradation of Rhodamine B under visible light: experimental design and kinetics modeling. J. Mol. Liq. 255, 102–112 (2018)CrossRef
24.
Bakhtkhosh, P., Mehrizad, A.: Sonochemical synthesis of Sm-doped ZnS nanoparticles for photocatalytic degradation of Direct Blue 14: experimental design by response surface methodology and development of a kinetics model. J. Mol. Liq. 240, 65–73 (2017)CrossRef
25.
Wang, L., Wang, P., Huang, B.B., Ma, X.J., Wang, G., Dai, Y., Zhang, X.Y., Qin, X.Y.: Synthesis of Mn-doped ZnS microspheres with enhanced visible light photocatalytic activity. Appl. Surf. Sci. 391, 557–564 (2017)CrossRef
26.
Jothibas, M., Manoharan, C., Jeyakumar, S.J., Praveen, P., Punithavathy, I.K., Richard, J.P.: Synthesis and enhanced photocatalytic property of Ni doped ZnS nanoparticles. Sol. Energy 159, 434–443 (2018)CrossRef
27.
Reddy, C.V., Shim, J., Cho, M.: Synthesis, structural, optical and photocatalytic properties of CdS/ZnS core/shell nanoparticles. J. Phys. Chem. Solids 103, 209–217 (2017)CrossRef
28.
Talebi, S., Chaibakhsh, N., Moradi-Shoeili, Z.: Application of nanoscale ZnS/TiO2 composite for optimized photocatalytic decolorization of a textile dye. J. Appl. Res. Technol. 15, 378–385 (2017)CrossRef
29.
Zhang, X.D., Liu, X.J., Zhang, L., Li, D.L., Liu, S.H.: Novel porous Ag2S/ZnS composite nanospheres: fabrication and enhanced visible-light photocatalytic activities. J. Alloys Compd. 655, 38–43 (2016)CrossRef
30.
Lee, J., Kim, Y., Kim, J.K., Kim, S., Min, D.H., Jang, D.J.: Highly efficient photocatalytic performances of SnO2-deposited ZnS nanorods based on interfacial charge transfer. Appl. Catal. B: Environ. 205, 433–442 (2017)CrossRef
31.
Segall, M.D., Lindan, P.J., Probert, M.J., Pickard, C.J., Hasnip, P.J., Clark, S.J., Payne, M.C.: First-principles simulation: ideas, illustrations and the CASTEP code. J. Phys.: Condens. Matter 14, 2717–2744 (2002)
32.
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)CrossRef
33.
Chen, X.P., Yang, N., Jiang, J.K., Liang, Q.H., Yang, D.G., Zhang, G.Q., Ren, T.L.: Ab initio study of temperature, humidity, and covalent functionalization-induced bandgap change of single-walled carbon nanotubes. IEEE Electron Dev. Lett. 36, 606–608 (2015)CrossRef
34.
Yang, Q., Meng, R.S., Jiang, J.K., Liang, Q.H., Tan, C.J., Cai, M., Sun, X., Yang, D.G., Ren, T.L., Chen, X.P.: First-principles study of sulfur dioxide sensor based on phosphorenes. IEEE Electron Dev. Lett. 37, 660–662 (2016)CrossRef
35.
Grimme, S.: Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 27, 1787–1799 (2006)CrossRef
36.
37.
Head, J.D., Zerner, M.C.: A Broyden–Fletcher–Goldfarb–Shanno optimization procedure for molecular geometries. Chem. Phys. Lett. 122, 264–270 (1985)CrossRef
38.
Kacimi, S., Mehnane, H., Zaoui, A.: I–II–V and I–III–IV half-Heusler compounds for optoelectronic applications: comparative ab initio study. J. Alloys Compd. 587, 451–458 (2014)CrossRef
39.
Shang, J., Pan, L.F., Wang, X.T., Li, J.B., Deng, H.X., Wei, Z.M.: Tunable electronic and optical properties of InSe/InTe van der Waals heterostructures toward optoelectronic applications. J. Mater. Chem. C 6, 7201 (2018)CrossRef
40.
Chen, X.P., Yang, Q., Meng, R.S., Jiang, J.K., Liang, Q.H., Tan, C.J., Sun, X.: The electronic and optical properties of novel germanene and antimonene heterostructures. J. Mater. Chem. C 4, 5434 (2016)CrossRef
41.
Pyykkö, P., Atsumi, M.: Molecular single-bond covalent radii for elements 1-118. Chem. Eur. J. 15, 186–197 (2009)CrossRef
42.
Chen, X.P., Sun, X., Yang, D.G., Meng, R.S., Tan, C.J., Yang, Q., Liang, Q.H., Jiang, J.K.: SiGe/h-BN heterostructure with inspired electronic and optical properties: a first-principles study. J. Mater. Chem. C 42, 10082–10089 (2016)CrossRef
43.
Liu, Q.H., Li, L.Z., Li, Y.F., Gao, Z.X., Chen, Z.F., Lu, J.: Tuning electronic structure of bilayer MoS2 by vertical electric field: a first-principles investigation. J. Phys. Chem. C 116, 21556–21562 (2012)CrossRef
44.
Houssa, M., van den Broek, B., Scalise, E., Pourtois, G., Afanas’Ev, V.V., Stesmans, A.: An electric field tunable energy band gap at silicene/(0001) ZnS interfaces. Phys. Chem. Chem. Phys. 15, 3702–3705 (2013)CrossRef
45.
Huang, L., Li, J.B.: Tunable electronic structure of black phosphorus/blue phosphorus van der Waals p-n heterostructure. Appl. Phys. Lett. 108, 083101 (2016)CrossRef
46.
Sun, Y.H., Wang, R.M., Liu, K.: Substrate induced changes in atomically thin 2-dimensional semiconductors: fundamentals, engineering, and applications. Appl. Phys. Rev. 4, 011301 (2017)CrossRef
47.
He, K., Poole, C., Mak, K.F., Shan, J.: Experimental demonstration of continuous electronic structure tuning via strain in atomically thin MoS2. Nano Lett. 13, 2931–2936 (2013)CrossRef
48.
Zhang, S.L., Wang, N., Liu, S.G., Huang, S.P., Zhou, W.H., Cai, B., Xie, M.Q., Yang, Q., Chen, X.P., Zeng, H.B.: Two-dimensional GeS with tunable electronic properties via external electric field and strain. Nanotechnology 27, 274001 (2016)CrossRef
49.
Kaloni, T.P., Cheng, Y.C., Schwingenschlögl, U.: Hole doped Dirac states in silicene by biaxial tensile strain. J. Appl. Phys. 113, 104305 (2013)CrossRef
50.
Wang, Y.L., Ding, Y.: Strain-induced self-doping in silicene and germanene from first-principles. Solid State Commun. 155, 6–11 (2013)CrossRef
51.
Ren, K., Wang, S.K., Luo, Y., Xu, Y.J., Sun, M.L., Yu, J., Tang, W.C.: Strain-enhanced properties of van der Waals heterostructure based on blue phosphorus and g-GaN as a visible-light-driven photocatalyst for water splitting. RSC Adv. 9, 4816 (2019)CrossRef
52.
Cao, H.X., Zhou, Z.B., Zhou, X.L., Cao, J.C.: Tunable electronic properties and optical properties of novel stanene/ZnO heterostructure: first-principles calculation. Comput. Mater. Sci. 139, 179–184 (2017)CrossRef
53.
Fadaie, M., Shahtahmassebi, N., Roknabad, M.R.: Effect of external electric field on the electronic structure and optical properties of stanine. Opt. Quantum Electron. 48, 440 (2016)CrossRef
54.
Mirnezhad, M., Ansari, R., Rouhi, H.: Effects of hydrogen adsorption on mechanical properties of chiral single-walled zinc oxide nanotubes. J. Appl. Phys. 111, 014308 (2012)CrossRef
55.
Sun, M., Chou, J.P., Gao, J., Cheng, Y., Hu, A., Tang, W., Zhang, G.: Exceptional optical absorption of buckled arsenene covering a broad spectral range by molecular doping. ACS Omega 3, 8514–8520 (2018)CrossRef
Metadata
Title
First-principles calculations of the structural, electronic, and optical properties of a ZnS/GaP van der Waals heterostructure
Authors
Aihu Xiong
Xiaolong Zhou
Publication date
06-06-2019
Publisher
Springer US
Published in
Journal of Computational Electronics / Issue 3/2019
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-019-01348-w

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