First-principles calculations to investigate structural, optoelectronic and thermoelectric properties of Sn-based halide perovskites: CsSnCl3 and CH3NH3SnCl3
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Perovskite Materials and Applications · Chalcogenide Semiconductor Thin Films · Advanced Thermoelectric Materials and Devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (68)
Show source-provided references
1. M.B. De la Mora, O. Amelines-Sarria, B.M. Monroy, C.D. Hernández-Pérez, J.E. Lugo, Materials for down conversion in solar cells: perspectives and challenges. Sol. Energy Mater. Sol. Cells 165, 59–71 (2017)10.1016/j.solmat.2017.02.016 ↗
2. Z. Pan, Q. Liu, L. Zhang, J. Zhou, C. Zhang, S.H. Chan, Experimental and thermodynamic study on the performance of water electrolysis by solid oxide electrolyzer cells with Nb-doped Co-based perovskite anode. Appl. Energy 191, 559–567 (2017)10.1016/j.apenergy.2017.01.090 ↗
3. C.S. Ponseca Jr., P. Chábera, J. Uhlig, P. Persson, V. Sundstrom, Ultrafast electron dynamics in solar energy conversion. Chem. Rev. 117, 10940–11024 (2017)10.1021/acs.chemrev.6b00807 ↗
4. W. Zhang, G.E. Eperon, H.J. Snaith, Metal halide perovskites for energy applications. Nat. Energy 1, 1–8 (2016)10.1038/nenergy.2016.48 ↗
5. W.J. Yin, T. Shi, Y. Yan, Unique properties of halide perovskites as possible origins of the superior solar cell performance. Adv. Mater. 26, 4653–4658 (2014)10.1002/adma.201306281 ↗
6. K.P. Marshall, M. Walker, R.I. Walton, R.A. Hatton, Enhanced stability and efficiency in hole-transport-layer-free CsSnI3 perovskite photovoltaics. Nat. Energy 1(12), 1–9 (2016)10.1038/nenergy.2016.178 ↗
7. R.J. Sutton, G.E. Eperon, L. Miranda, E.S. Parrott, B.A. Kamino, J.B. Patel, H.J. Snaith, Bandgap-tunable cesium lead halide perovskites with high thermal stability for efficient solar cells. Adv. Energy Mater. 6, 1502458 (2016)10.1002/aenm.201502458 ↗
8. J.B. Hoffman, A.L. Schleper, P.V. Kamat, Transformation of sintered CsPbBr3 nanocrystals to cubic CsPbI3 and gradient CsPbBrxI3–x through halide exchange. J. Am. Chem. Soc. Am. Chem. Soc. 138, 8603–8611 (2016)10.1021/jacs.6b04661 ↗
9. L.-Y. Huang, W.R. Lambrecht, Electronic band structure trends of perovskite halides: beyond Pb and Sn to Ge and Si. Phys. Rev. B 93, 195211 (2016)10.1103/PhysRevB.93.195211 ↗
10. Q.A. Akkerman, M. Gandini, F. Di Stasio, P. Rastogi, F. Palazon, G. Bertoni, L. Manna, Strongly emissive perovskite nanocrystal inks for highvoltage solar cells. Nat. Energy 2, 1–7 (2016)10.1038/nenergy.2016.194 ↗
11. G.E. Eperon, G.M. Paternò, R.J. Sutton, A. Zampetti, A.A. Haghighirad, F. Cacialli, H.J. Snaith, Inorganic caesium lead iodide perovskite solar cells. J. Mater. Chem. 3, 19688–19695 (2015)10.1039/C5TA06398A ↗
12. T. Krishnamoorthy, H. Ding, C. Yan, W.L. Leong, T. Baikie, Z. Zhang, M. Sherburne, S. Li, M. Asta, N. Mathews, S.G. Mhaisalkar, Lead-free germanium iodide perovskite materials for photovoltaic applications. J. Mater. Chem. A 3, 23829–23832 (2015)10.1039/C5TA05741H ↗
13. P. Ramasamy, D.H. Lim, B. Kim, S.H. Lee, M.S. Lee, J.S. Lee, All-inorganic cesium lead halide perovskite nanocrystals for photodetector applications. Chem. Commun. 52, 2067–2070 (2016)10.1039/C5CC08643D ↗
14. Y. Selmani, H. Labrim, S. Ziti, L. Bahmad, Ectronic, optical and thermoelectric properties of the CsMF3 (M = Si or Ge) fluoro-perovskites. Comput. Condens. Matter 32, e00699 (2022)10.1016/j.cocom.2022.e00699 ↗
15. Y. Selmani, H. Labrim, M. Mouatassime, L. Bahmad, Structural, optoelectronic and thermoelectric properties of Cs-based fluoroperovskites CsMF3 (M = Ge, Sn or Pb). Mater. Sci. Semicond. Process. 152, 107053 (2022)10.1016/j.mssp.2022.107053 ↗
16. M.V. Kovalenko, L. Protesescu, M.I. Bodnarchuk, Properties and potential optoelectronic applications of lead halide perovskite nanocrystals. Science 358, 745–750 (2017)10.1126/science.aam7093 ↗
17. J. Chen, S. Zhou, S. Jin, H. Li, T. Zhai, Crystal organometal halide perovskites with promising optoelectronic applications. J. Mater. Chem. C 4, 11–27 (2016)10.1039/C5TC03417E ↗
18. M. Roknuzzaman, K. Ostrikov, K. Chandula Wasalathilake, C. Yan, H. Wang, T. Tesfamichael, Insight into lead-free organic-inorganic hybrid perovskites for photovoltaics and optoelectronics: a first-principles study. Org. Electron. 59, 99–106 (2018)10.1016/j.orgel.2018.04.051 ↗
19. A. Kojima, K. Teshima, Y. Shirai, T. Miyasaka, Organometal halide perovskites as visible-light sensitizers for photovoltaic cells. J. Am. Chem. Soc. 131, 6050–6051 (2009)10.1021/ja809598r ↗
20. Y. Zhao, H. Tan, H. Yuan, Z. Yang, J.Z. Fan, J. Kim, O. Voznyy, X. Gong, L.N. Quan, C.S. Tan, J. Hofkens, D. Yu, Q. Zhao, E.H. Sargent, Perovskite seeding growth of formamidinium-lead-iodide-based perovskites for efficient and stable solar cells. Nat. Commun. 9, 1607 (2018)10.1038/s41467-018-04029-7 ↗
21. N. Arora, S. Orlandi, M.I. Dar, S. Aghazada, G. Jacopin, M. Cavazzini, E. Mosconi, P. Gratia, F. De Angelis, G. Pozzi, M. Graetzel, M.K. Nazeeruddin, High open-circuit voltage: fabrication of formamidinium lead bromide perovskite solar cells using fluorene-dithiophene derivatives as hole-transporting materials. ACS Energy Lett. 1, 107–112 (2016)10.1021/acsenergylett.6b00077 ↗
22. D.M. Jang, D.H. Kim, K. Park, J. Park, J.W. Lee, J.K. Song, Ultrasound synthesis of lead halide perovskite nanocrystals. J. Mater. Chem. C 4, 10625–10629 (2016)10.1039/C6TC04213A ↗
23. S. Pang, H. Hu, J. Zhang, S. Lv, Y. Yu, F. Wei, T. Qin, H. Xu, Z. Liu, G. Cui, NH2CH ═ NH2PbI3: an alternative organolead iodide perovskite sensitizer for mesoscopic solar cells. Chem. Mater. 26, 1485–1491 (2014)10.1021/cm404006p ↗
24. T. Jesper Jacobsson, J.-P. Correa-Baena, M. Pazoki, M. Saliba, K. Schenk, M. Grätzel, A. Hagfeldt, Exploration of the compositional space for mixed lead halogen perovskites for high efficiency solar cells. Energy Environ. Sci. 9, 1706–1724 (2016)10.1039/C6EE00030D ↗
25. N. Pellet, P. Gao, G. Gregori, T.-Y. Yang, M.K. Nazeeruddin, J. Maier, M. Grätzel, Mixed-organic-cation perovskite photovoltaics for enhanced solar-light harvesting. Angew. Chem. Int. Ed. 53, 3151–3157 (2014)10.1002/anie.201309361 ↗
26. S.J. Lee, S.S. Shin, J. Im, T.K. Ahn, J.H. Noh, N.J. Jeon, S.I. Seok, J. Seo, Reducing carrier density in formamidinium tin perovskites and its beneficial effects on stability and efficiency of perovskite solar cells. ACS Energy Lett. 3, 46–53 (2018)10.1021/acsenergylett.7b00976 ↗
27. T. Shi, H.-S. Zhang, W. Meng, Q. Teng, M. Liu, X. Yang, Y. Yan, H.-L. Yip, Y.-J. Zhao, Effects of organic cations on the defect physics of tin halide perovskites. J. Mater. Chem. A 5, 15124–15129 (2017)10.1039/C7TA02662E ↗
28. M. Roknuzzaman, K. Ostrikov, H. Wang, A. Du, T. Tesfamichael, Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations. Sci. Rep. 7, 14025 (2017)10.1038/s41598-017-13172-y ↗
29. M. Ahmad, G. Rehman, L. Ali, M. Shafiq, R. Iqbal, R. Ahmad, I. Ahmad, Structural, electronic and optical properties of CsPbX3 (X = Cl, Br, I) for energy storage and hybrid solar cell applications. J. Alloys Compd. 705, 828–839 (2017)10.1016/j.jallcom.2017.02.147 ↗
30. S. Idrissi, S. Ziti, H. Labrim, L. Bahmad, Band gaps of the solar perovskites photovoltaic CsXCl3 (X = Sn, Pb or Ge). Mater. Sci. Semicond. Process. 122, 105484 (2021)10.1016/j.mssp.2020.105484 ↗
31. J. Qian, B. Xu, W. Tian, A comprehensive theoretical study of halide perovskites ABX3. Org. Electron. 37, 61–73 (2016)10.1016/j.orgel.2016.05.046 ↗
32. M.M. Zaman, M. Imran, A. Saleem, A.H. Kamboh, M. Arshad, N.A. Khan, P. Akhter, Potassium doped methylammonium lead iodide (MAPbI3) thin films as a potential absorber for perovskite solar cells; structural, morphological, electronic and optoelectric properties. Phys. B: Condens. 522, 57–65 (2017)10.1016/j.physb.2017.07.067 ↗
33. N. Gopinathan, S.S. Basha, I.B. Shameem Banu, M.H. Mamat, M.M.S. Sirajudeen, Solvents driven structural, morphological, optical and dielectric properties of lead-free perovskite CH3NH3SnCl3 for optoelectronic applications: experimental and DFT study. Mater. Res. Express. 6, 125921 (2020)10.1088/2053-1591/ab6a47 ↗
34. C. Han, Z. Li, S. Dou, Recent progress in thermoelectric materials. J. Chin. Sci. Bull. 59, 2073–2091 (2014)10.1007/s11434-014-0237-2 ↗
35. L.E. Bell, Cooling, heating, generating power, and recovering waste heat with thermoelectric systems. Science 321, 1457–1461 (2008)10.1126/science.1158899 ↗
36. C.R. Sankar, A. Assoud, H. Kleinke, New layered-type quaternary chalcogenides, Tl2PbMQ4 (M = Zr, Hf; Q = S, Se): structure, electronic structure, and electrical transport properties. Inorg. Chem. 52, 13869–13874 (2013)10.1021/ic4025316 ↗
37. Q. Mahmood, M. Yaseen, B.U. Haq, A. Laref, A. Nazir, The study of mechanical and thermoelectric behavior of MgXO3 (X = Si, Ge, Sn) for energy applications by DFT. Chem. Phys. 524, 106–112 (2019)10.1016/j.chemphys.2019.05.009 ↗
38. R. Sharma, A. Dey, S.A. Dar, V. Srivastava, A DFT investigation of CsMgX3 (X = Cl, Br) halide perovskites: electronic, thermoelectric and optical properties. Comput. Theor. Chem. 1204, 113415 (2021)10.1016/j.comptc.2021.113415 ↗
39. M. Yaseen, H. Shafiq, J. Iqbal, F. Batool, A. Murtaza, M. Iqbal, A. Mahmood, Pressure induced electronic, optical and thermoelectric properties of cubic SrZrO3: DFT investigation. Phys. B: Condens. 612, 412626 (2021)10.1016/j.physb.2020.412626 ↗
40. P.A. Nawaz, G.M. Mustafa, S.S. Iqbal, N.A. Noor, T.S. Ahmad, A. Mahmood, R. Neffati, Theoretical investigations of optoelectronic and transport properties of Rb2YInX6 (X = Cl, Br, I) double perovskite materials for solar cell applications. Sol. Energy 231, 586–592 (2022)10.1016/j.solener.2021.11.076 ↗
41. Y.S. Wudil, Q. Peng, A.Q. Alsayoud, M.A. Gondal, Hydrostatic pressure-tuning of thermoelectric properties of CsSnI3 perovskite by first-principles calculations. Comput. Mater. Sci. 201, 110917 (2022)10.1016/j.commatsci.2021.110917 ↗
42. A. Shukla, V.K. Sharma, S.K. Gupta, A.S. Verma, Computational determination of the physical-thermoelectric parameters of tin-based organomatallic halide perovskites (CH3NH3SnX3, X = Br and I): emerging materials for optoelectronic devices. Mater. Chem. Phys. 253, 123389 (2020)10.1016/j.matchemphys.2020.123389 ↗
43. Q. Mahmood, B.U. Haq, M. Yaseen, S.M. Ramay, M.G.B. Ashiq, A. Mahmood, The first principle study of mechanical, optical and thermoelectric properties of SnZrO3 and SnHfO3 for renewable energy applications. Solid State Commun. 292, 17–23 (2019)10.1016/j.ssc.2019.01.011 ↗
44. X. Gonze, J.M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.M. Rignanese, D.C. Allan, First-principles computation of material properties: the ABINIT software project. Comput. Mater. Sci. 25, 478–492 (2002)10.1016/S0927-0256(02)00325-7 ↗
45. ABINIT software web site. https://www.abinit.org. Accessed 30 Oct 2023
46. X. Gonze, A brief introduction to the ABINIT software package. Fur Krist. - Cryst. Mater. 220, 558–562 (2005)10.1524/zkri.220.5.558.65066 ↗
47. P. Honenberg, W. Kohn, Inhomogeneous electron gas. Phys. Rev. 136, B864 (1964)10.1103/PhysRev.136.B864 ↗
48. W. Kohn, L.J. Sham, Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133 (1965)10.1103/PhysRev.140.A1133 ↗
49. J.P. Perdew, K. Burke, M. Ernzerhof, generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996)10.1103/PhysRevLett.77.3865 ↗
50. A.H. Reshak, S. Auluck, Thermoelectric properties of Nowotny-Juza NaZnX (X = P, As and Sb) compounds. Comput. Mater. Sci. 96, 90–95 (2015)10.1016/j.commatsci.2014.09.008 ↗
51. H. Peng, C.L. Wang, J.C. Li, R.Z. Zhang, H.C. Wang, Y. Sun, Theoretical investigation of the thermoelectric transport properties of BaSi2. Phys. B: Condens. 20, 046103 (2011)
52. T.J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser, J.V. Badding, J.O. Sofo, Transport coefficient from first-principles calculations. Phys. Rev. B 68, 125210 (2003)10.1103/PhysRevB.68.125210 ↗
53. G.K.H. Madsen, D.J. Singh, BoltzTraP. A code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175, 67–71 (2006)10.1016/j.cpc.2006.03.007 ↗
54. K. Momma, F. Izumi, VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 44, 1272–1276 (2011)10.1107/S0021889811038970 ↗
55. R. Padmavathy, A. Amudhavalli, M. Manikandan, R. Rajeswarapalanichamy, K. Iyakutti, A.K. Kushwaha, Electronic and optical properties of CsSnI3− yCly (y = 0, 1, 2, 3) perovskites: a DFT Study. J. Electron. Mater. 48, 1243–1251 (2019)10.1007/s11664-018-06850-8 ↗
56. J.U. Rehman, M. Usman, S. Amjid, First-principles calculations to investigate structural, electronics, optical and elastic properties of Sn-based inorganic halide-perovskites CsSnX3 (X = I, Br, Cl) for solar cell applications. Comput. Theor. Chem. 1209, 113624 (2022)10.1016/j.comptc.2022.113624 ↗
57. Li. Lang, J.-H. Yang, H.-R. Liu, First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites. Phys. Lett. A 378, 290–293 (2014)10.1016/j.physleta.2013.11.018 ↗
58. Y. Yuan, R. Xu, H.T. Xu, F. Hong, F. Xu, L.J. Wang, Nature of the band gap of halide perovskites ABX3 (A = CH3NH3, Cs; B = Sn, Pb; X = Cl, Br, I): first-principles calculations. Chin. Phys. B 24, 116302 (2015)10.1088/1674-1056/24/11/116302 ↗
59. J. Barrett, S.R.A. Bird, J.D. Donaldson, J. Silver, The Mössbauer effect in tin (II) compounds. Part XI. The spectra of cubic trihalogenostannates (II). J. Chem. Soc. A 1971, 3105–3108 (1971)10.1039/J19710003105 ↗
60. F. Chiarella, A. Zappettini, F. Licci, Combined experimental and theoretical investigation of optical, structural, and electronic properties of CH3NH3SnX3 thin films (X = Cl, Br). Phys. Rev. B 77, 045129 (2008)10.1103/PhysRevB.77.045129 ↗
61. N. Pandech, T. Kongnok, N. Palakawong, S. Limpijumnong, W.R. Lambrecht, S. Jungthawan, Effects of the van der Waals interactions on structural and electronic properties of CH3NH3(Pb, Sn)(I, Br, Cl)3 halide perovskites. ACS Omega 5, 25723–25732 (2020)10.1021/acsomega.0c03016 ↗
62. L. Peedikakkandy, P. Bhargava, Composition dependent optical, structural and photoluminescence characteristics of cesium tin halide perovskites. RSC Adv. 6, 19857–19860 (2016)10.1039/C5RA22317B ↗
63. Y. Selmani, H. Labrim, R. El Bouayadi, L. Bahmad, Effects of Mg doping on physical properties of zinc-blende mercury selenide HgSe compound. Phys. B: Condens. 644, 414204 (2022)10.1016/j.physb.2022.414204 ↗
64. H. Labrim, Y. Selmani, S. Ziti, S. Idrissi, R. El Bouayadi, D. Zejli, L. Bahmad, Study of the perovskites CaZrO3-xSx (x = 0, 1, 2 and 3) for photovoltaic applications. Solid State Commun. 363, 115105 (2023)10.1016/j.ssc.2023.115105 ↗
65. Y. Selmani, H. Labrim, A. Jabar, L. Bahmad, Thermoelectric properties of Mg-doped mercury selenide HgSe. Int. J. Mod. Phys. B (2023). https://doi.org/10.1142/S021797922450334X10.1142/S021797922450334X ↗
66. L.Z. Wang, Y.Q. Zhao, B. Liu, L.J. Wu, M.Q. Cai, First-principles study of photovoltaics and carrier mobility for non-toxic halide perovskite CH3NH3SnCl3: theoretical prediction. Chem. Chem. Phys. 18, 22188–22195 (2016). https://doi.org/10.1039/C6CP03605H10.1039/C6CP03605H ↗
67. G.J. Snyder, S.T. Eric, Complex thermoelectric materials. Nat. Mater. 7, 105–114 (2008)10.1038/nmat2090 ↗
68. L.M. Herz, Charge-carrier mobilities in metal halide perovskites: fundamental mechanisms and limits. ACS Energy Lett. 2, 1539–1548 (2017)10.1021/acsenergylett.7b00276 ↗