Study the Structural, Electronic, Optical Properties of CZTS Compound after Doping Ba at Zn Site and Si at Sn Site Using Density Functional Theory (DFT) — Oak Academic Publishing
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Study the Structural, Electronic, Optical Properties of CZTS Compound after Doping Ba at Zn Site and Si at Sn Site Using Density Functional Theory (DFT)
Department of Physics, Jahangirnagar University, Bangladesh
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Department of Physics, Jahangirnagar University, Bangladesh
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Department of Physics, Sunamganj Science and Technology University, Santiganj, Bangladesh
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Department of Physics, Jahangirnagar University, Bangladesh
,
Department of Physics, Jahangirnagar University, Bangladesh
,
Department of Physics, Jahangirnagar University, Bangladesh
,
Department of Physics, Jahangirnagar University, Bangladesh
1 Department of Physics, Jahangirnagar University, Bangladesh
2 Department of Physics, Jahangirnagar University, Bangladesh
3 Department of Physics, Sunamganj Science and Technology University, Santiganj, Bangladesh
4 Department of Physics, Jahangirnagar University, Bangladesh
5 Department of Physics, Jahangirnagar University, Bangladesh
6 Department of Physics, Jahangirnagar University, Bangladesh
7 Department of Physics, Jahangirnagar University, Bangladesh
The structural, electronic, and optical properties of Cu 2 Zn 1−x Ba x Sn 1−y Si y S 4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice parameters remained the same, that is tetragonal crystal structure for 0% and 100% doping concentration. The electronic band gap of Cu 2 Zn 1−x Ba x Sn 1−y Si y S 4 compounds has been gradually increased for continuous increment of doping concentration where the highest electronic band gap is 1.117 eV for Cu 2 BaSiS 4 structure. Moreover, the band gap changes from direct to indirect band gap with the increase of doping concentration in the parent compound. The absorption coefficient has been found to be high (> 10 4 cm − 1 ) in UV-region for all the doping concentration which makes the studied compound as a potential candidate of absorber layer in the UV detector. The theoretical study of the effect of double doping in the CZTS compound is very interesting for improving the quality of it and it would be a reference for the theoretical and experimental researchers.
KeywordsPhotovoltaicsAbsorber LayerDensity Functional Theory (DFT)Band GapSolar Cell
Mohammadnejad, S. and Baghban Parashkouh, A. (2017) CZTSSe Solar Cell Efficiency Improvement Using a New Band-Gap Grading Model in Absorber Layer. Applied Physics A , 123, Article No. 758. https://doi.org/10.1007/s00339-017-1371-x
Yin, H., Ho, J.K.W., Cheung, S.H., Yan, R.J., Chiu, K.L., Hao, X., et al . (2018) Designing a Ternary Photovoltaic Cell for Indoor Light Harvesting with a Power Conversion Efficiency Exceeding 20%. Journal of Materials Chemistry A , 6, 8579-8585. https://doi.org/10.1039/c8ta01728j
Bai, D., Bian, H., Jin, Z., Wang, H., Meng, L., Wang, Q., et al . (2018) Temperature-assisted Crystallization for Inorganic CsPbI 2 Br Perovskite Solar Cells to Attain High Stabilized Efficiency 14.81%. Nano Energy , 52, 408-415. https://doi.org/10.1016/j.nanoen.2018.08.012
Green, M.A., Emery, K., Hishikawa, Y. and Warta, W. (2010) Solar Cell Efficiency Tables (Version 36). Progress in Photovoltaics : Research and Applications , 18, 346-352. https://doi.org/10.1002/pip.1021
Mitchell, K., Fahrenbruch, A.L. and Bube, R.H. (1975) Structure and Electrical Properties of CdS and CdTe Thick Films for Solar Cell Applications. Journal of Vacuum Science and Technology , 12, 909-911. https://doi.org/10.1116/1.568698
Yu, M. (2001) ‘In God We Trusted, in China We Busted’: The China Commando Group of the Special Operations Executive (SOE). Intelligence and National Security , 16, 37-60. https://doi.org/10.1080/02684520412331306290
Matsushita, H., Maeda, T., Katsui, A. and Takizawa, T. (2000) Thermal Analysis and Synthesis from the Melts of Cu-Based Quaternary Compounds Cu-III-IV-VI 4 and Cu 2 -II-IV-VI 4 (II = Zn, Cd; III = Ga, In; IV = Ge, Sn; VI = Se). Journal of Crystal Growth , 208, 416-422. https://doi.org/10.1016/s0022-0248(99)00468-6
Jackson, P., Hariskos, D., Lotter, E., Paetel, S., Wuerz, R., Menner, R., et al . (2011) New World Record Efficiency for Cu(In, Ga)Se 2 Thin‐Film Solar Cells Beyond 20%. Progress in Photovoltaics : Research and Applications , 19, 894-897. https://doi.org/10.1002/pip.1078
Walsh, A., Chen, S., Wei, S. and Gong, X. (2012) Kesterite Thin‐film Solar Cells: Advances in Materials Modelling of Cu 2 ZnSnS 4 . Advanced Energy Materials , 2, 400-409. https://doi.org/10.1002/aenm.201100630
Katagiri, H., Jimbo, K., Maw, W.S., Oishi, K., Yamazaki, M., Araki, H., et al . (2009) Development of CZTS-Based Thin Film Solar Cells. Thin Solid Films , 517, 2455-2460. https://doi.org/10.1016/j.tsf.2008.11.002
Barkhouse, D.A.R., Gunawan, O., Gokmen, T., Todorov, T.K. and Mitzi, D.B. (2011) Yield Predictions for Photovoltaic Power Plants: Empirical Validation, Recent Advances and Remaining Uncertainties. Progress in Photovoltaics : Research and Applications , 20, 6-11. https://doi.org/10.1002/pip.1160
Wang, H. (2011) Progress in Thin Film Solar Cells Based on Cu 2 ZnSnS 4 . International Journal of Photoenergy , 2011, Article ID: 801292. https://doi.org/10.1155/2011/801292
Ki, W. and Hillhouse, H.W. (2011) Earth‐Abundant Element Photovoltaics Directly from Soluble Precursors with High Yield Using a Non‐Toxic Solvent. Advanced Energy Materials , 1, 732-735. https://doi.org/10.1002/aenm.201100140
Fella, C.M., Romanyuk, Y.E. and Tiwari, A.N. (2013) Technological Status of Cu 2 ZnSn(S, Se) 4 Thin Film Solar Cells. Solar Energy Materials and Solar Cells , 119, 276-277. https://doi.org/10.1016/j.solmat.2013.08.027
Chen, S., Walsh, A., Gong, X. and Wei, S. (2013) Classification of Lattice Defects in the Kesterite Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 Earth‐Abundant Solar Cell Absorbers. Advanced Materials , 25, 1522-1539. https://doi.org/10.1002/adma.201203146
Scragg, J.J., Dale, P.J. and Peter, L.M. (2008) Towards Sustainable Materials for Solar Energy Conversion: Preparation and Photoelectrochemical Characterization of Cu 2 ZnSnS 4 . Electrochemistry Communications , 10, 639-642. https://doi.org/10.1016/j.elecom.2008.02.008
Nakazawa, K.I. (1988) Electrical and Optical Properties of Stannite-Type Quaternary Semiconductor Thin Films. Japanese Journal of Applied Physics , 27, 2094. https://doi.org/10.1143/jjap.27.2094
Persson, C. (2010) Electronic and Optical Properties of Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 . Journal of Applied Physics , 107, Article ID: 053710. https://doi.org/10.1063/1.3318468
Kong, L. and Deng, J.X. (2015) First-Principles Study on Electronic and Optical Properties of Kesterite and Stannite Cu 2 ZnSnS 4 Photovoltaic Absorbers. Materials Science Forum , 815, 80-88. https://doi.org/10.4028/www.scientific.net/msf.815.80
Basri, K.N., Zabidi, N.A., Abu Kassim, H. and Rosli, A.N. (2015) Density Functional Theory (DFT) Calculation of Band Structure of Kesterite. Advanced Materials Research , 1107, 491-495. https://doi.org/10.4028/www.scientific.net/amr.1107.491
Rahman, A.U., Neher, B., Hossain, S., Bhuiyan, M.M.R., Saaduzzaman, D.M., Hasan, S.M., et al . (2024) A Comparative DFT Investigation on the Structural, Electric, Thermodynamic, and Optical Properties of the Pristine and Various Metals and Nonmetals (Li, Be, B, N, O, and F) Doped Graphene and Silicene Nanosheets. Physica B : Condensed Matter , 675, 415615. https://doi.org/10.1016/j.physb.2023.415615
Tang, Y., Wang, Z., Wang, P., Wu, F., Wang, Y., Chen, Y., et al . (2019) WSe 2 Photovoltaic Device Based on Intramolecular p-n Junction. Small , 15, Article ID: 1805545. https://doi.org/10.1002/smll.201805545
Barati, M., Nouri, N. and Manavizadeh, N. (2020). Investigation of Bismuth Doping Effects on CZTS Properties: A Density Functional Theory Study. 2020 28 th Iranian Conference on Electrical Engineering ( ICEE ), Tabriz, 4-6 August 2020, 1-5. https://doi.org/10.1109/icee50131.2020.9261048
Marzougi, M., Ben Rabeh, M. and Kanzari, M. (2019) Effect of Na Doping on Structural and Optical Properties in Cu 2 ZnSnS 4 Thin Films Synthesized by Thermal Evaporation Method. Thin Solid Films , 672, 41-46. https://doi.org/10.1016/j.tsf.2018.12.046
Tablero, C. (2012) Effect of the Oxygen Isoelectronic Substitution in Cu 2 ZnSnS 4 and Its Photovoltaic Application. Thin Solid Films , 520, 5011-5013. https://doi.org/10.1016/j.tsf.2012.03.020
Segall, M.D., Lindan, P.J.D., Probert, M.J., Pickard, C.J., Hasnip, P.J., Clark, S.J., et al . (2002) First-Principles Simulation: Ideas, Illustrations and the CASTEP Code. Journal of Physics : Condensed Matter , 14, 2717-2744. https://doi.org/10.1088/0953-8984/14/11/301
Kohn, W. and Vashishta, P. (1983) General Density Functional Theory. In: Lundqvist, S. and March, N.H., Eds., Theory of the Inhomogeneous Electron Gas , Springer, 79-147. https://doi.org/10.1007/978-1-4899-0415-7_2
Kohn, W. and Sham, L.J. (1965) Self-Consistent Equations Including Exchange and Correlation Effects. Physical Review , 140, A1133-A1138. https://doi.org/10.1103/physrev.140.a1133
Clark, S.J., Segall, M.D., Pickard, C.J., Hasnip, P.J., Probert, M.I.J., Refson, K., et al . (2005) First Principles Methods Using CASTEP. Zeitschrift für Kristallographie — Crystalline Materials , 220, 567-570. https://doi.org/10.1524/zkri.220.5.567.65075
Vanderbilt, D. (1990) Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism. Physical Review B , 41, 7892-7895. https://doi.org/10.1103/physrevb.41.7892
Perdew, J.P., Burke, K. and Ernzerhof, M. (1996) Generalized Gradient Approximation Made Simple. Physical Review Letters , 77, 3865-3868. https://doi.org/10.1103/physrevlett.77.3865
McWeeny, R. (1968) Multi-Configuration SCF Calculations. Symposia of the Faraday Society , 2, 7-14. https://doi.org/10.1039/sf9680200007
Fischer, T.H. and Almlof, J. (1992) General Methods for Geometry and Wave Function Optimization. The Journal of Physical Chemistry , 96, 9768-9774. https://doi.org/10.1021/j100203a036
Pack, J.D. and Monkhorst, H.J. (1977) “Special Points for Brillouin-Zone Integrations”—A Reply. Physical Review B , 16, 1748-1749. https://doi.org/10.1103/physrevb.16.1748
Sa, R. and Liu, D. (2022) Unveiling the Fundamental Physical Properties of Cu 2-x Na x ZnSnX 4 (X = S, Se) Alloys for Solar Cell Applications: A Theoretical Investigation. Journal of Materials Research and Technology , 20, 2680-2688. https://doi.org/10.1016/j.jmrt.2022.08.070
Prokopidis, K. and Kalialakis, C. (2014) Physical Interpretation of a Modified Lorentz Dielectric Function for Metals Based on the Lorentz-DIRAC Force. Applied Physics B , 117, 25-32. https://doi.org/10.1007/s00340-014-5794-1
Tripathy, S.K. and Kumar, V. (2014) Electronic, Elastic and Optical Properties of ZnGeP 2 Semiconductor under Hydrostatic Pressures. Materials Science and Engineering : B , 182, 52-58. https://doi.org/10.1016/j.mseb.2013.11.020
Kumar, M. and Persson, C. (2013) Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 as Potential Earth-Abundant Thin-Film Absorber Materials: A Density Functional Theory Study. International Journal of Theoretical & Applied Sciences , 5, 1-8.
Zhao, Y., Li, D. and Liu, Z. (2016) A DFT Study of Pressure-Induced Phase Transitions, Structural and Electronic Properties of Cu 2 ZnSnS 4 . Modern Physics Letters B , 30, Article ID: 1650176. https://doi.org/10.1142/s0217984916501761
Hall, S.R., Szymanski, J.T. and Stewart, J.M. (1978) Kesterite, Cu 2 (Zn, Fe)SnS 4 and Stannite Cu 2 (Fe, Zn)SnS 4 , Structurally Similar But Distinct Minerals. The Canadian Mineralogist , 16, 131-137.
Chen, S., Gong, X.G., Walsh, A. and Wei, S. (2009) Crystal and Electronic Band Structure of Cu 2 ZnSnX 4 (X=S and Se) Photovoltaic Absorbers: First-Principles Insights. Applied Physics Letters , 94, Article ID: 041903. https://doi.org/10.1063/1.3074499
Ghosh, A., Thangavel, R. and Rajagopalan, M. (2013) First Principles Study of Electronic and Optical Properties of Cu 2 ZnSnX 4 (X = S, Se) Solar Absorbers by Tran-Blaha-Modified Becke-Johnson Potential Approach. Journal of Materials Science , 48, 8259-8267. https://doi.org/10.1007/s10853-013-7638-5
Agrawal, A., Meredig, B., Wolverton, C. and Choudhary, A. (2016). A Formation Energy Predictor for Crystalline Materials Using Ensemble Data Mining. 2016 IEEE 16 th International Conference on Data Mining Workshops ( ICDMW ), Barcelona, 12-15 December 2016, 1276-1279. https://doi.org/10.1109/icdmw.2016.0183
König, C., Greer, J.C. and Fahy, S. (2021) Effect of Strain and Many-Body Corrections on the Band Inversions and Topology of Bismuth. Physical Review B , 104, Article ID: 035127. https://doi.org/10.1103/physrevb.104.035127
Zhang, K., Liu, F.Y., Lai, Y.Q., Li, Y., Yan, C., Zhang, Z.A., et al . (2011) In Situ Growth and Characterization of Cu 2 ZnSnS 4 Thin Films by Reactive Magnetron Co-Sputtering for Solar Cells. Acta Physica Sinica , 60, Article ID: 028802. https://doi.org/10.7498/aps.60.028802
Katagiri, H., Sasaguchi, N., Hando, S., Hoshino, S., Ohashi, J. and Yokota, T. (1997) Preparation and Evaluation of Cu 2 ZnSnS 4 Thin Films by Sulfurization of E B Evaporated Precursors. Solar Energy Materials and Solar Cells , 49, 407-414. https://doi.org/10.1016/s0927-0248(97)00119-0
Yang, X., Qin, X., Yan, W., Zhang, C., Zhang, D. and Guo, B. (2022) Electronic Structure and Optical Properties of Cu 2 ZnSnS 4 under Stress Effect. Crystals , 12, Article 1454. https://doi.org/10.3390/cryst12101454
Nainaa, F.Z., Bekkioui, N., Abbassi, A. and Ez-Zahraouy, H. (2020) First Principle Study of Structural, Electronic Optical and Electric Properties of Ag 2 MnSnS 4 . Computational Condensed Matter , 22, e00443. https://doi.org/10.1016/j.cocom.2019.e00443
Ito, K. (2015) An Overview of CZTS-Based Thin-Film Solar Cells. In: Ito, K., Ed., Copper Zinc Tin Sulfide - Based Thin - Film Solar Cells , Wiley, 3-41. https://doi.org/10.1002/9781118437865.ch1
Butt, M.K., Yaseen, M., Ghaffar, A. and Zahid, M. (2020) First Principle Insight into the Structural, Optoelectronic, Half Metallic, and Mechanical Properties of Cubic Perovskite NdInO 3 . Arabian Journal for Science and Engineering , 45, 4967-4974. https://doi.org/10.1007/s13369-020-04576-6
Dilshod, N., Kholmirzo, K., Aliona, S., Kahramon, F., Viktoriya, G. and Tamerlan, K. (2023) A DFT Study of Structure, Electronic and Optical Properties of Se-Doped Kesterite Cu 2 ZnSnS 4 (CZTSSe). Letters in Applied NanoBioScience , 12, Article 67. https://doi.org/10.33263/LIANBS123.067
Razeghi, M. and Rogalski, A. (1996) Semiconductor Ultraviolet Detectors. Journal of Applied Physics , 79, 7433-7473. https://doi.org/10.1063/1.362677
Rezaei Niya, S.M. and Hoorfar, M. (2013) Study of Proton Exchange Membrane Fuel Cells Using Electrochemical Impedance Spectroscopy Technique—A Review. Journal of Power Sources , 240, 281-293. https://doi.org/10.1016/j.jpowsour.2013.04.011
Chadi, D.J. and White, R.M. (1975) Frequency-and Wave-Number-Dependent Dielectric Function of Semiconductors. Physical Review B , 11, 5077-5081. https://doi.org/10.1103/physrevb.11.5077