Structural, optoelectronic, and thermoelectric properties of the new Ca$$2$$ZnGeS$$4$$ material using DFT methods
Source abstract
Abstract
AbstractIn this work, we propose and investigate certain physical properties of a new absorber material Ca(_2)ZnGeS(_4)(CaZGS) using the density functional theory (DFT) computations implemented in WIEN2K package. Precisely, we first study the structural, the electronic, and the optical properties of CaZGS with the generalized gradient approximation (GGA) and the GGA corrected by the Tran–Balaha modified Becke–Johnson exchange potential (GGA+mBJ). Applying the relaxation method, we determine the optimized equilibrium volume of such a material being used to study the associated optoelectronic properties including the band gap energy. In particular, we find that CaZGS involves a high optical absorption in the visible region of light supporting its candidate for photovoltaic applications. Then, we investigate the thermoelectric properties using the Boltzmann equations via the BoltzTrap code. Concretely, we compute the relevant quantities including the Seebeck coefficient, the electrical conductivity, the thermal conductivity, and the figure of merit using the GGA approximation. We find that the Seebeck coefficient takes positive values which reveals the p-type semiconductor characteristics. Among others, we obtain promising results associated with a potential thermoelectric material.Graphical abstract
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Chalcogenide Semiconductor Thin Films · Quantum Dots Synthesis And Properties · Advanced Thermoelectric Materials and Devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (43)
Show source-provided references
1. T. Ibn-Mohammed, S.C. Koh, I.M. Reaney, A. Acquaye, G. Schileo, K.B. Mustapha, R. Greenough, Perovskite solar cells: an integrated hybrid lifecycle assessment and review in comparison with other photovoltaic technologies. Renew. Sustain. Energy Rev. 80, 1321 (2017)10.1016/j.rser.2017.05.095 ↗
2. J.M. Pearce, Photovoltaics - a path to sustainable futures. Futures 34, 663 (2002)10.1016/S0016-3287(02)00008-3 ↗
3. C.J. Traverse, R. Pandey, M.C. Barr, R.R. Lunt, Emergence of highly transparent photovoltaics for distributed applications. Nat. Energy 2, 849 (2017)10.1038/s41560-017-0016-9 ↗
4. X. Mathew, V.P. Singh, Photovoltaics, solar energy materials and thin films - IMRC 2008, Cancun, Mexico. Thin Solid Films 518(7), 1763 (2010)10.1016/j.tsf.2009.09.027 ↗
5. R. Khalladi, A. Benyoussef, L. Bahmad, Magnetic and electronic properties of the intermetallic rare earth transition metal Zinc compound GdFe$$2$$Zn$$20$$. Physica A 509, 971–981 (2018)10.1016/j.physa.2018.06.101 ↗
6. S. Idrissi, S. Ziti, H. Labrim, L. Bahmad, Band gaps of the solar perovskites photovoltaic CsXCl$$3$$ (X=Sn, Pb or Ge). Mater. Sci. Semicond. Process. 122, 105484 (2021)10.1016/j.mssp.2020.105484 ↗
7. S. Idrissi, H. Labrim et al., Study of the solar perovskite CsMBr$$3$$ (M=Pb or Ge) photovoltaic materials: Band gap engineering. Solid State Sci. 118, 106679 (2021)10.1016/j.solidstatesciences.2021.106679 ↗
8. W. Azouzi, W. Sigle, H. Labrim, M. Benaissa, Sol-gel synthesis of nanoporous LaFeO$$3$$ powders for solar applications. Mater. Sci. Semicond. Process. 104, 104682 (2019)10.1016/j.mssp.2019.104682 ↗
9. S. Idrissi, O. Mounkachi, L. Bahmad, A. Benyoussef, Study of the electronic and opto-electronic properties of the perovskite KPbBr$$3$$ by DFT and TDDFT methods. Comput. Condens. Matter 33(11), 617 (2021)
10. S. Idrissi, L. Bahmad, A. Benyoussef, DFT and TDDFT studies of structural, electronic and optical properties of the inorganic solar perovskites XPbBr$$3$$ (X = Li or Na). Phase Transit. 95(7), 501–514 (2022)10.1080/01411594.2022.2080064 ↗
11. Y. Selmani, H. Labrim, S. Ziti, L. Bahmad, Electronic, optical and thermoelectric properties of the CsMF$$3$$ (M= Si or Ge) fluoro-perovskites. Comput. Condens. Matter 32, 699 (2022)10.1016/j.cocom.2022.e00699 ↗
12. S. Idrissi, H. Labrim, L. Bahmad, A. Benyoussef, DFT and TDDFT studies of the new inorganic perovskite CsPbI$$3$$ for solar cell applications. Chem. Phys. Lett. 766, 138347 (2021)10.1016/j.cplett.2021.138347 ↗
13. A. Najim et al., Theoretical investigation of structural, electronic, and optical properties of halide cubic perovskite CsPbBr$$ 3-x$$ I$$x$$. Mater. Sci. Semicond. Process. 141, 106442 (2022)10.1016/j.mssp.2021.106442 ↗
14. S. Philipps et al., Photovoltaics Report (Fraunhofer Institute for Solar Energy Systems, (2020)
15. S. Jeong, M.D. McGehee, Y. Cui, All-back-contact ultra-thin silicon nanocone solar cells with 13.7 power conversion efficiency. Nat. Commun. 4, 2950 (2013)10.1038/ncomms3950 ↗
16. S.M. Lee et al., Printable nanostructured silicon solar cells for high-performance, large-area flexible photovoltaics. ACS Nano 8, 10507 (2014)10.1021/nn503884z ↗
17. A. Romeo et al., High-efficiency flexible CdTe solar cells on polymer substrates. Sol. Energy Mater. Sol. Cells 90, 3407 (2006)10.1016/j.solmat.2005.09.020 ↗
18. K.N. Nazif, A. Daus, J. Hong, N. Lee, S. Vaziri, A. Kumar, F. Nitta, M. Chen, S. Kananian, R. Islam, K. Kwan-Ho, J. Park, A. Poon, M.L. Brongersma, E. Pop, K.C. Saraswat, High-specific-power flexible transition metal dichalcogenide solar cells. Nat. Commun. 12, 7034 (2021)10.1038/s41467-021-27195-7 ↗
19. A. Chirila et al., Highly efficient Cu(In, Ga)Se2 solar cells grown on flexible polymer films. Nat. Mater. 10, 857 (2021)10.1038/nmat3122 ↗
20. A. Chirila et al., Potassium-induced surface modification of Cu(In, Ga)Se$$2$$ thin films for high efficiency solar cells. Nat. Mater. 12, 1107 (2013)10.1038/nmat3789 ↗
21. D.H. Foster, V. Jieratum, R. Kykyneshi, D.A. Keszler, G. Schneider, Electronic and optical properties of potential solar absorber Cu$$3$$PSe$$4$$. Appl. Phys. Lett. 99(18), 181903 (2011)10.1063/1.3656760 ↗
22. V. Itthibenchapong, R.S. Kokenyesi, A.J. Ritenour, L.N. Zakharov, S.W. Boettcher, J.F. Wager, D.A. Keszler, Earth-abundant cu-based chalcogenide semiconductors as photovoltaic absorbers. J. Mater. Chem. C 1(4), 657 (2012)10.1039/C2TC00106C ↗
23. D.H. Foster, F.L. Barras, J.M. Vielma, G. Schneider, Defect physics and electronic properties of Cu$$3$$PSe$$4$$ from first principles. Phys. Rev. B 88, 195201 (2013)10.1103/PhysRevB.88.195201 ↗
24. D.H. Foster, V. Jieratum, R. Kykyneshi, D.A. Keszler, G. Schneider, Electronic and optical properties of potential solar absorber Cu$$3$$PSe$$4$$. Appl. Phys. Lett. 99, 181903 (2011)10.1063/1.3656760 ↗
25. S.P. Ramkumar, Y. Gillet, A. Miglio, M.J. van Setten, X. Gonze, G.-M. Rignanese, First-principles investigation of the structural, dynamical and dielectric properties of kesterite, stannite and PMCA phases of Cu$$2$$ZnSnS$$4$$. Phys. Rev. B 94, 224302 (2016)10.1103/PhysRevB.94.224302 ↗
26. T.S. Tlemçani, E. Benamar, F.C. El Moursli, F. Hajji, Z. Edfouf, M. Taibi, H. Labrim, B. Belhorma, S. Aazou, G. Schmerber, K. Bouras, Z. Sekkat, A. Dinia, A. Ulyashin, A. Slaoui, M. Abd-Lefdil, Deposition Time on the Physical Properties of Cu$$2$$ZnSnS$$4$$ (CZTS) Thin Films Obtained by Electrode position Route onto Mo-coated Glass Substrates. Energy Procedia 84, 127–133 (2015)10.1016/j.egypro.2015.12.305 ↗
27. Y. Nouri et al., Cu$$2$$XSnS$$4$$ (X = Mn, Fe, Co) semiconductors: Boltzmann theory and DFT investigations. Solid State Commun. 339, 114491 (2021)10.1016/j.ssc.2021.114491 ↗
28. A. Ziti et al., Study of kesterite CZTS thin films deposited by spin coating technique for photovoltaic applications. Superlattices Microstruct. 127, 191 (2019)10.1016/j.spmi.2017.11.023 ↗
29. A. Ziti et al., Effect of copper concentration on physical properties of CZTS thin films deposited by dip-coating technique. Appl. Phys. A: Mater. Sci. Process. 125(3), 218 (2019)10.1007/s00339-019-2513-0 ↗
30. A. Ziti et al., Characteristics of kesterite CZTS thin films deposited by dip-coating technique for solar cells applications. J. Mater. Sci.: Mater. Electron. 30(14), 13134 (2019)
31. A. Ziti et al., Investigation of CZTS absorber layer deposited by spin coating technique for photovoltaic applications. Mater. Today: Proc. 53(3), 355 (2022)
32. G.K. Guptaa, V.R. Reddy, A. Dixit, Impact of excess and disordered Sn sites on Cu$$2$$ZnSnS$$4$$ absorber material and device performance: A $$119$$Sn Mössbauer study. Materi. Chem. Phys. 225, 410 (2019)10.1016/j.matchemphys.2018.12.078 ↗
33. S. Levcenco, D. Dumcenco, Y.S. Huang, K.K. Tiong, C.H. Du, A DFT study of the electronic and optical properties of kesterite phase of Cu$$2$$ZnGeS$$4$$. Opt. Mater. 34, 183 (2011)10.1016/j.optmat.2011.08.005 ↗
34. S. Chen, X.G. Gong, A. Walsh, S.H. Wei, Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI 2 compounds. Phys. Rev. B 79, 165211 (2009)10.1103/PhysRevB.79.165211 ↗
35. N. Kodan, S. Auluck, B.R. Mehta, A DFT study of the electronic and optical properties of a photovoltaic absorber material Cu2ZnGeS4 using GGA and mBJ exchange correlation potentials. J. Alloys Compd. 675, 236 (2016)10.1016/j.jallcom.2016.03.108 ↗
36. M. Mesbahi, F. Serdouk, M.L. Benkhedir, A DFT study of the electronic and optical properties of Kesterite phase of Cu$$2$$ZnGeS$$4$$ using GGA TB-mBJ, and U exchange correlation potentials. Acta Phys. Pol. Ser. A 134(1), 358 (2018)10.12693/APhysPolA.134.358 ↗
37. F. Parvin, M. A. Hossain, M. I. Ahmed, K. Akter, A.K.M.A. Islam, Mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP: A DFT investigation (2020)10.1016/j.rinp.2021.104068 ↗
38. L. Rademaker, A Practical Introduction to Density Functional Theory, Department of Theoretical Physics, University of Geneva, 1211 Geneva, Switzerland (2020)
39. P. Blaha, K. Schwarz, Georg K. H. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran, L. D. Marks, User’s Guide, WIEN2k 21.1, Vienna University of Technology, Institute of Materials Chemistry, Austria
40. S. Kahlaoui, B. Belhorma, H. Labrim, M. Boujnah, M. Regragui, Strain effects on the electronic, optical and electrical properties of Cu$$2$$ZnSnS$$4$$: DFT study. Heliyon 6, 03713 (2020)10.1016/j.heliyon.2020.e03713 ↗
41. Z. Zongyan, Z. Xiang, Electronic, optical, and mechanical properties of Cu$$2$$ZnSnS$$4$$ with four crystal structures. J. Semicond. 36(8), 2520 (2015)
42. T.V. Vu, H.D. Tong, D.P. Tran, N.T.T. Binh, C.V. Nguyen, H.V. Phuc, H.M. Do, N.N. Hieu, Electronic and optical properties of Janus ZrSSe by density functional theory. RSC Adv. 9, 41058 (2019)10.1039/C9RA08605F ↗
43. G.K.H. Madsen, D.J. Singh, BoltzTraP. A code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175(1), 67–71 (2006)10.1016/j.cpc.2006.03.007 ↗