Ab-Initio Study of Structural, Electronic and Optical Properties of ZnX (X = Te, S and O): Application to Photovoltaic Solar Cells

  • Faiza Benlakhdar Electronics Department, Faculty of Technology, University of Setif, Algeria https://orcid.org/0009-0003-1131-6289
  • Idris Bouchama Electronics Department, Faculty of Technology, University of Msila, Msila, Algeria; Research Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif, Setif, Algeria
  • Tayeb Chihi Research Unit on Emerging Materials (RUEM), University Ferhat Abbas, Setif, Algeria; Laboratory for Elaboration of New Materials and Characterization (LENMC), University of Ferhat Abbas, Setif, Algeria
  • Ibrahim Ghebouli Research Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1, Setif, Algeria; Laboratory for Elaboration of New Materials and Characterization (LENMC), University of Ferhat Abbas, Setif, Algeria
  • Mohamed Amine Ghebouli Research Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1, Setif, Algeria
  • Zohra Zerrougui Laboratory of Surfaces and Interfaces Studies Solid Materials (LESIMS), Department of Technology, Ferhat ABBAS Setif 1 University, Setif, Algeria
  • Khettab Khatir Department of Electrical Department, Faculty of Technology, University of Msila, Msila, Algeria
  • Mohamed Alam Saeed Department of Physics, Division of Science & Technology, University of Education, Lahore, Pakistan
DOI: https://doi.org/10.26565/2312-4334-2023-3-45
Keywords: ZnTe, ZnS, ZnO, CASTEP, DFT, Density of state, Optical properties

Abstract

The purpose of this research is to investigate the structural, electronic, and optical properties of ZnX compounds, particularly those with X = Te, S, and O, which have direct bandgaps that make them optically active. To gain a better understanding of these compounds and their related properties, we conducted detailed calculations using density functional theory (DFT) and the CASTEP program, which uses the generalized gradient approximation (GGA) to estimate the cross-correlation function. Our results for lattice modulus, energy bandgap, and optical parameters are consistent with both experimental data and theoretical predictions. The energy bandgap for all compounds is relatively large due to an increase in s-states in the valence band. Our findings suggest that the optical transition between (O - S - Te) - p states in the highest valence band and (Zn - S - O) - s states in the lowest conduction band is shifted to the lower energy band. Therefore, ZnX compounds (X = Te, S and O) are a promising option for optoelectronic device applications, such as solar cell materials.

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References

B.G. Svensson, “Electronic structure and optical properties of Zn X ( X =O, S, Se, Te),” pp. 1–14, 2018.

M. Lee, Y. Peng, and H. Wu, “Effects of intrinsic defects on electronic structure and optical properties of Ga-doped ZnO,” J. Alloys Compd. 616, 122-127 (2014)ю https://doi.org/10.1016/j.jallcom.2014.07.098

R. Khenata, “Elastic, electronic and optical properties of ZnS, ZnSe and ZnTe under pressure,” Computational Materials Science, 38, 29-38 (2006). https://doi.org/10.1016/j.commatsci.2006.01.013

Y. Yu, J. Zhou, H. Han, and C. Zhang, “Ab initio study of structural , dielectric , and dynamical properties of zinc-blende ZnX (X = O, S, Se, Te),” Journal of Alloys and Compounds, 471, 492-497 (2009). https://doi.org/10.1016/j.jallcom.2008.04.039

S. Jeetendra, H. Nagabhushana, K. Mrudula, C.S. Naveen, P. Raghu, and H.M. Mahesh, “Concentration Dependent Optical and Structural Properties of Mo doped ZnTe Thin Films Prepared by e-beam Evaporation Method,” Int. J. Electrochem. Sci. 9, 2944-2954 (2014). http://www.electrochemsci.org/papers/vol9/90602944.pdf

S.M. Ali, A.A.A. Shehab, and S.A. Maki, “Study of the Influence of Annealing Temperature on the Structural and Optical Properties of ZnTe Prepared by Vacuum Thermal Evaporation Technique,” Ibn Al-Haitham Journal for Pure and Applied sciences, 31(1), 50-57 (2018). https://doi.org/10.30526/31.1.1851

Y. Yu et al., “Ab initio study of structural, dielectric, and dynamical properties of zinc-blende ZnX (X= O, S, Se, Te),” Journal of alloys and compounds, 471(1-2), 492-497 (2009). https://doi.org/10.1016/j.jallcom.2008.04.039

D. Bahri and L. Amirouche, “Ab initio study of the structural , electronic and optical properties of ZnTe compound,” AIP Conference Proceedings, 1653(1), (2015). https://doi.org/10.1063/1.4914210

J. Serrano, Y. Tech, A. H. Romero, and R. Lauck, “Pressure dependence of the lattice dynamics of ZnO : An ab initio approach,” Physical Review B, 69, 094306 (2004). https://doi.org/10.1103/PhysRevB.69.094306.

V.O.I. Ume, P. Walter, L. Cohen, and Y. Petroff, “Calculated and Measured RefIectivity of ZnTe and ZnSef,” Phys. Rev. B, 1, 2661 (1970). https://doi.org/10.1103/PhysRevB.1.2661

M. Caid et al., “Electronic structure of short-period ZnSe/ZnTe superlattices based on DFT calculations,” Condensed Matter Physics, 25(1), 1-10 (2022). https://doi.org/10.5488/CMP.25.13701

F. Parandin, J. Jalilian, and J. Jalilian, “Tuning of electronic and optical properties in ZnX ( X = O, S, Se and Te ) monolayer : Hybrid functional calculations,” Chemical Review & Letters, 2(2), 76-83 (2019). https://doi.org/10.22034/crl.2019.195774.1019

Z. Nourbakhsh, “Structural , electronic and optical properties of ZnX and CdX compounds (X = Se , Te and S) under hydrostatic pressure,” J. Alloys Compd. 505(2), 698-711 (2010). https://doi.org/10.1016/j.jallcom.2010.06.120.

F.D. Murnaghan, “The Compressibility of Media under Extreme Pressures,” Proceedings of the National Academy of Sciences of the United States of America, 30(9), 244-247 (1944). https://www.jstor.org/stable/87468

M. Safari, Z. Izadi, J. Jalilian, and I. Ahmad, “Metal mono-chalcogenides ZnX and CdX (X = S , Se and Te) monolayers : Chemical bond and optical interband transitions by first principles calculations,” Phys. Lett. A, 381(6), 663-670 (2017). https://doi.org/10.1016/j.physleta.2016.11.040.

S. K. Gupta, S. Kumar, and S. Auluck, “Structural, electronic and optical properties of high pressure stable phases of ZnTe,” Physica B: Condensed Matter, 404, 3789-3794 (2009). https://doi.org/10.1016/j.physb.2009.06.149

A.A. Audu, W.A. Yahya, and A.A. Abdulkareem, Physics Memoir: Journal of Theoretical & Applied Physics, “Ab initio Studies of the Structural, Electronic and Mechanical Properties of Zn1−xCrx e,” 3, 38-47 (2021).

M. Achehboune, M. Khenfouch, I. Boukhoubza, I. Derkaoui, B.M. Mothudi, I. Zorkani, A. Jorio, “Effect of Yb Concentration on the Structural, Magnetic and Optoelectronic Properties of Yb Doped ZnO : First Principles Calculation”. http://dx.doi.org/10.21203/rs.3.rs-877060/v1

R. John, and S. Padmavathi, “Ab Initio Calculations on Structural, Electronic and Optical Properties of ZnO in Wurtzite Phase,” Cryst. Struct. Theory Appl. 5(2), 24-41 (2016). https://doi.org/10.4236/csta.2016.52003

R. Chowdhury, S. Adhikari, and P. Rees, “Optical properties of silicon doped ZnO,” Phys. B Condens. Matter, 405(23), 4763 4767 (2010). https://doi.org/10.1016/j.physb.2010.08.072

C. Feng et al., “First-principle calculation of the electronic structures and optical properties of the metallic and nonmetallic elements-doped ZnO on the basis of photocatalysis,” Phys. B Condens. Matter, 555, 53-60 (2019). https://doi.org/10.1016/j.physb.2018.11.043.

L. Chen, X. Zhou, and J. Yu, “First-principles study on the electronic and optical properties of the ZnTe/InP heterojunction,” J. Comput. Electron. 18(3), 749-757 (2019). https://doi.org/10.1007/s10825-019-01358-8

A.M. Ghaleb, and A.Q. Ahmed, “Structural, electronic, and optical properties of sphalerite ZnS compounds calculated using density functional theory (DFT),” Chalcogenide Lett. 19(5), 309-318 (2022). https://doi.org/10.15251/CL.2022.195.309

Q. Hou, and S. Sha, “Effect of biaxial strain on the p-type of conductive properties of (S, Se, Te) and 2 N co-doped ZnO,” Mater. Today Commun. 24, 101063 (2020). https://doi.org/10.1016/j.mtcomm.2020.101063

Md.A. Momin, Md.A. Islam, A. Majumdar, “Influence on structural , electronic and optical properties of Fe doped ZnS quantum dot : A density functional theory based study,” Quantum Chemistry, 121(1), 1-13 (2020). https://doi.org/10.1002/qua.26786

M. Dong, P. Zhou, C. Jiang, B. Cheng, and J. Yu, “First-principles investigation of Cu-doped ZnS with enhanced photocatalytic hydrogen production activity State Key Laboratory of Advanced Technology for Materials Synthesis and,” Chem. Phys. Lett. 668, 1-6 (2016). https://doi.org/10.1016/j.cplett.2016.12.008

A. Pattnaik, M. Tomar, P.K. Jha, A.K. Bhoi, V. Gupta, and B. Prasad, “Theoretical Analysis of the Electrical and Optical Properties of ZnS,” In: A. Konkani, R. Bera, and S. Paul, editors, Advances in Systems, Control and Automation. Lecture Notes in Electrical Engineering, vol. 442. (Springer, Singapore, 2018). https://doi.org/10.1007/978-981-10-4762-6_2

Y.L. Su, Q.Y. Zhang, N. Zhou, C.Y. Ma, X.Z. Liu, and J.J. Zhao, “Study on Co-doped ZnO comparatively by fi rst-principles calculations and relevant experiments,” 250, 123-128 (2017). https://doi.org/10.1016/j.ssc.2016.12.002

T. Kato, J. L. Wu, Y. Hirai, H. Sugimoto, and V. Bermudez, “Record Efficiency for Thin-Film Polycrystalline Solar Cells Up to 22.9% Achieved by Cs-Treated Cu(In,Ga)(Se,S)2,” IEEE J. Photovoltaics, 9(1), 325-330 (2019). https://doi.org/10.1109/JPHOTOV.2018.2882206

A. Bouzidi, and I. Bouchama, “Numerical study of the buffer influence on the Cu(In,Ga)Se2 solar cells performances by SCAPS-ID,” in: International Conference on Electronics and New Technologies (ICENT), 2017.

S.K. Gupta, S. Kumar, and S. Auluck, “Structural, electronic and optical properties of high pressure stable phases of ZnTe,” Phys. B Condens. Matter, 404(20), 3789-3794 (2009). https://doi.org/10.1016/j.physb.2009.06.149

R. Tala-Ighil Zaïr, C. Oudjehani, and K. Tighilt, “SCAPS Simulation for Perovskite Solar Cell,” J. Sol. Energy Res. Updat. 8, 21-26 (2021). https://doi.org/10.31875/2410-2199.2021.08.3

H.I. Abdalmageed, M. Fedawy, and M.H. Aly, “Effect of absorber layer bandgap of CIGS-based solar cell with (CdS/ZnS) buffer layer,” J. Phys. Conf. Ser. 2128(1), (2021). https://doi.org/10.1088/1742-6596/2128/1/012009

C. Platzer-Björkman, J. Kessler, and L. Stolt, “Analysis of Zn(O,S) films for Cu(In,Ga)Se2 solar cells,” Proc. Estonian Acad. Sci. Phys. Math. 52(3), 299-307 (2003). https://doi.org/10.3176/phys.math.2003.3.06

Y.-K. Liao et al., “A look into the origin of shunt leakage current of Cu(In, Ga)Se2 solar cells via experimental and simulation methods,” Sol. Energy Mater. Sol. Cells, 117, 145-151 (2013). https://doi.org/10.1016/j.solmat.2013.05.031

P. Srivastava et al., “Theoretical study of perovskite solar cell for enhancement of device performance using SCAPS-1D,” Phys. Scr. 97(2), 12 (2022). https://doi.org/10.1088/1402-4896/ac9dc5

M. Safari, Z. Izadi, J. Jalilian, I. Ahmad, and S. Jalali-Asadabadi, “Metal mono-chalcogenides ZnX and CdX (X = S, Se and Te) monolayers: Chemical bond and optical interband transitions by first principles calculations,” Phys. Lett. Sect. A Gen. At. Solid State Phys. 381(6), 663-670 (2017). https://doi.org/10.1016/j.physleta.2016.11.040

H. T. Ganem, and A. N. Saleh, “The effect of band offsets of absorption layer on CNTS/ZnS/ZnO solar cell by SCAPS-1D,” Tikrit Journal of Pure Science, 25 (6), 79-87 (2020). http://dx.doi.org/10.25130/tjps.25.2020.114

N. Adim, M. Caid, D. Rached, and O. Cheref, “Computational study of structural, electronic, magnetic and optical properties of (ZnTe)m/(MnTe) n superlattices,” Journal of Magnetism and Magnetic Materials, 499, 166314 (2020). https://doi.org/10.1016/j.jmmm.2019.166314 jstor

Published
2023-09-04
Cited
How to Cite
Benlakhdar, F., Bouchama, I., Chihi, T., Ghebouli, I., Ghebouli, M. A., Zerrougui, Z., Khatir, K., & Saeed, M. A. (2023). Ab-Initio Study of Structural, Electronic and Optical Properties of ZnX (X = Te, S and O): Application to Photovoltaic Solar Cells. East European Journal of Physics, (3), 413-423. https://doi.org/10.26565/2312-4334-2023-3-45
Issue
No. 3 (2023): East European Journal of Physics
Section
Original Papers

Copyright (c) 2023 Faiza Benlakhdar, Idris Bouchama, Tayeb Chihi, Ibrahim Ghebouli, Mohamed Amine Ghebouli, Zohra Zerrougui, Khettab Khatir, Mohamed Alam Saeed

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