Exploring electronic, optical, elastic, and photocatalytic properties in new double perovskites $$\hbox {Cs}_2\hbox {TlSbCl}_6$$ and $$\hbox {Cs}_2\hbox {TlBiCl}_6$$ materials: A GGA+SOC and hybrid functional study
Source abstract
Abstract
AbstractIn first-principles study of new double perovskite materials,(Cs_2Tl+1B+3X_6)(where(B+3)= P, As, Sb, Bi and X = Cl, Br), we determined their electronic band structures and optical characteristics, followed by an analysis of their photocatalytic and mechanical properties to assess their stability. Using mBJ+SOC correction over the GGA approximation, we found that(Cs_2TlSbCl_6)and(Cs_2TlBiCl_6)have direct bandgaps of 1.385 eV and 1.416 eV, respectively. The orbital contributions of Cs, Tl, Sb, Bi, and Cl near the Fermi level were studied using total and partial densities of states. Both materials are found thermodynamically stable, according to analysis of their elastic condition. Calculated photo-catalytic properties found that these materials have favorable bandgap for oxidation of water only. Furthermore, direct bandgap nature as well as bandgap values ((sim)1.4 eV) that are similar to those of MAPI makes(hbox {Cs}_2hbox {TlSbCl}_6)and(hbox {Cs}_2hbox {TlBiCl}_6)suitable candidates for Pb-free double perovskite solar cells.Graphic abstract
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Perovskite Materials and Applications · Thermal Expansion and Ionic Conductivity · Solid-state spectroscopy and crystallography
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (57)
Show source-provided references
1. Y. Han, S. Yue, B.B. Cui, Low-dimensional metal halide perovskite crystal materials: structure strategies and luminescence applications. Adv. Sci. 8, 2004805 (2021)10.1002/advs.202004805 ↗
2. M.J. Fang, C.-W. Tsao, Y.-J. Hsu, Semiconductor nanoheterostructures for photoconversion applications. J. Phys. D 53, 143001–143026 (2020)10.1088/1361-6463/ab5f25 ↗
3. Y.-H. Chiu, T.-H. Lai, M.-Y. Kuo, P.-Y. Hsieh, Y.-J. Hsu, Photoelectrochemical cells for solar hydrogen production: challenges and opportunities. APL Mater. 7, 080901–080911 (2019)10.1063/1.5109785 ↗
4. Z. Yi, N.H. Ladi, X. Shai, H. Li, Y. Shen, M. Wang, V. Sharma, S.K. Singh, S.M. Mobin, Will organic-inorganic hybrid halide lead perovskites be eliminated from optoelectronic applications? Nanoscale Adv. 1, 1276–1289 (2019)10.1039/C8NA00416A ↗
5. H. He, X. Lu, E. Hanc, C. Chen, H. Zhang, L. Lu, Advances in lead-free pyroelectric materials: a comprehensive review. J. Mater. Chem. C 8, 1494–1516 (2020)10.1039/C9TC05222D ↗
6. R. Kour, S. Arya, S. Verma, J. Gupta, P. Bandhoria, V. Bharti, R. Datt, V. Gupta, Potential substitutes for replacement of lead in perovskite solar cells: a review. Global Chall. 3, 1900050 (2019)10.1002/gch2.201900050 ↗
7. D. Zhou, T. Zhou, Y. Tian, X. Zhu, Y. Tu, Perovskite-based solar cells: materials, methods, and future perspectives. J. Nanomater. 1, 8148072 (2018)
8. M. Palummo, E. Berrios, D. Varsano, G. Giorgi, Optical properties of lead-free double perovskites by ab initio excited-state methods. ACS Energy Lett. 5, 457–463 (2020)10.1021/acsenergylett.9b02593 ↗
9. Z. Xiao, Z. Song, Y. Yan, From lead halide perovskites to lead-free metal halide perovskites and perovskite derivatives. Adv. Mater. 31, 1803792 (2019)10.1002/adma.201803792 ↗
10. Z. Guo, A.K. Jena, G.M. Kim, T. Miyasaka, The high open-circuit voltage of perovskite solar cells: a review. Energy Environ. Sci. 15, 3171–3222 (2022)10.1039/D2EE00663D ↗
11. M.Z. ur Rehman, S.A. Abdelmohsen, E.A. Mahmoud, M.U. Saeed, M. Idress, M. Shafiq, B. Amin, Y. Saeed, "First principles study of structural, electronic, elastic and optical properties of $$Cs_2LiTlBr_6$$ and $$Cs_2NaTlBr_6$$. Mater. Sci. Semicond. Process. 151, 106993 (2022)10.1016/j.mssp.2022.106993 ↗
12. Y. Saeed, B. Amin, H. Khalil, F. Rehman, H. Ali, M.I. Khan, A. Mahmood, M. Shafiq, Lead-free all-inorganic halide double perovskite materials for optoelectronic applications: progress, performance and design. RSC Adv. 10, 17444–17451 (2020)10.1039/D0RA01764G ↗
13. W. Xiang, S.F. Liu, W. Tress, A review on the stability of inorganic metal halide perovskites: challenges and opportunities for stable solar cells. Energy Environ. Sci. 14, 2090–2113 (2021)10.1039/D1EE00157D ↗
14. W. Ke, M.G. Kanatzidis, Prospects for low-toxicity lead-free perovskite solar cells. Nat. Commun. 10, 965 (2019)10.1038/s41467-019-08918-3 ↗
15. H. Lei, D. Hardy, F. Gao, Lead-free double perovskite $$Cs_2AgBiBr_6$$: fundamentals, applications and perspectives. Adv. Funct. Mater. 31, 2105898 (2021)10.1002/adfm.202105898 ↗
16. D. Han, T. Zhang, M. Huang, D. Sun, M.-H. Du, S. Chen, Predicting the thermodynamic stability of double-perovskite halides from density functional theory. APL Mater. 6, 084902 (2018)10.1063/1.5027414 ↗
17. Y. Liang, L. Guan, X. Xu, S. Han, J. Guo, J. Wang, X. Chen, Z. Zhang, X. Li, Effects of the dopant site on the absorption properties of $$CsPb1-xM_xI_2Br$$ (M = Ge, Sn, Sr, and Cu): A first-principles investigation. J. Phys. Chem. C 124, 6028–6037 (2020)10.1021/acs.jpcc.9b08246 ↗
18. L.-Y. Bi, T.-L. Hu, M.-Q. Li, B.-K. Ling, M.S. Lassoued, Y.-Q. Hu, Z. Wu, G. Zhou, Y.-Z. Zheng, Template effects in Cu (I)-Bi (III) iodide double perovskites: a study of crystal structure, film orientation, band gap and photocurrent response. J. Mater. Chem. A 8, 7288–7296 (2020)10.1039/D0TA00949K ↗
19. M. Nabi, D.C. Gupta, Potential lead-free small band gap halide double perovskites $$Cs_2CuMCl_6$$ (M = Sb, Bi) for green technology. Sci. Rep. 11, 12945 (2021)10.1038/s41598-021-92443-1 ↗
20. X. Li, B. Traoré, M. Kepenekian, L. Li, C.C. Stoumpos, P. Guo, J. Even, C. Katan, M.G. Kanatzidis, Bismuth/silver-based two-dimensional iodide double and one-dimensional Bi perovskites: interplay between structural and electronic dimensions. Chem. Mater. 33, 6206–6216 (2021)10.1021/acs.chemmater.1c01952 ↗
21. J. Kaczkowski, M. Pugaczowa-Michalska, I. Plowas-Korus, Isovalent cation ordering in Bi-based double perovskites: a density functional analysis. J. Magn. Magn. Mater. 548, 168984 (2022)10.1016/j.jmmm.2021.168984 ↗
22. R. Hooijer, A. Weis, A. Biewald, M.T. Sirtl, J. Malburg, R. Holfeuer, S. Thamm, A.A.Y. Amin, M. Righetto, A. Hartschuh, L.M. Herz, Silver-bismuth based 2D double perovskites $$(4FPEA)_4AgBiX_8$$ (X = Cl, Br, I): highly oriented thin films with large domain sizes and ultrafast charge-carrier localization. Adv. Opt. Mater. 10, 2200354 (2022)10.1002/adom.202200354 ↗
23. F. Birch, Finite elastic strain of cubic crystals. Phys. Rev. 71, 809–824 (1947)10.1103/PhysRev.71.809 ↗
24. M.A. Khan, A. Kashyap, A.K. Solanki, T. Nantiyal, S. Anlnck, Interband optical properties of $$Ni_3Al$$. Phys. Rev. B 23, 16974 (1993)10.1103/PhysRevB.48.16974 ↗
25. F. Wooxen, Optical properties of solids (Academic, New York, 1972)
26. Y. Liu, X. Duan, Y. Huang, X. Duan, Two-dimensional transistors beyond graphene and TMDCs. Chem. Soc. Rev. 47, 6388–6409 (2018)10.1039/C8CS00318A ↗
27. C. Gu, A.B. Jia, Y.M. Zhang, S.X.A. Zhang, Emerging electrochromic materials and devices for future displays. Chem. Rev. 122, 14679–14721 (2022)10.1021/acs.chemrev.1c01055 ↗
28. L.K. Ono, S. Liu, Y. Qi, Reducing detrimental defects for high-performance metal halide perovskite solar cells. Angew. Chem. Int. Ed. 59, 6676–6698 (2020)10.1002/anie.201905521 ↗
29. J.Y. Kim, J.W. Lee, H.S. Jung, H. Shin, N.G. Park, High-efficiency perovskite solar cells. Chem. Rev. 120, 7867–7918 (2020)10.1021/acs.chemrev.0c00107 ↗
30. M.A. Green, Intrinsic concentration, effective densities of states and effective mass in silicon. J. Appl. Phys. 67, 2944–2954 (1990)10.1063/1.345414 ↗
31. T. Takata, J. Jiang, Y. Sakata, M. Nakabayashi, N. Shibata, V. Nandal, K. Seki, T. Hisatomi, K. Domen, Photocatalytic water splitting with a quantum efficiency of almost unity. Nature 581, 411–414 (2020)10.1038/s41586-020-2278-9 ↗
32. J.A. Nasir, Z. ur Rehman, S.N.A. Shah, A. Khan, I.S. Butler, C.R.A. Catlow, Recent developments and perspectives in CdS-based photocatalysts for water splitting. J. Mater. Chem. A 8, 20752–20780 (2020)10.1039/D0TA05834C ↗
33. X. Ma, C. Chen, J. Hu, M. Zheng, H. Wang, S. Dong, C. Huang, X. Chen, Evidence of direct Z-scheme $$g-C_3N_4/WS_2$$ nanocomposite under interfacial coupling: first-principles study. J. Alloys Compd. 788, 1–9 (2019)10.1016/j.jallcom.2019.02.044 ↗
34. S.M. Ali, M.U. Saeed, H.O. Elansary, Y. Saeed, Exploring optoelectronic and photocatalytic properties of $$X_2AgBiY_6$$ (X = $$NH_4$$, $$PH_4$$, $$AsH_4$$, $$SbH_4$$ and Y = Cl, Br): a DFT study. RSC Adv. 14, 3178–3185 (2024)10.1039/D3RA07460A ↗
35. U. Khan, M.U. Saeed, H.O. Elansary, I.M. Moussa, Y. Saeed, A DFT study of bandgap tuning in chloro-fluoro silicene. RSC Adv. 14, 4844–4852 (2024)10.1039/D3RA07452H ↗
36. M. Chatenet, B.G. Pollet, D.R. Dekel, F. Dionigi, J. Deseure, P. Millet, R.D. Braatz, M.Z. Bazant, M. Eikerling, I. Staffell, P. Balcombe, Water electrolysis: from textbook knowledge to the latest scientific strategies and industrial developments. Chem. Soc. Rev. 51, 4583–4762 (2022)10.1039/D0CS01079K ↗
37. A. Kudo, Photocatalysis and solar hydrogen production. Pure Appl. Chem. 79, 1917–1927 (2007)10.1351/pac200779111917 ↗
38. J. Liu, X. Fu, S. Chen, Y. Zhu, Electronic structure and optical properties of $$Ag_3PO_4$$ photocatalyst calculated by hybrid density functional method. Appl. Phys. Lett. 99, 191903 (2011)10.1063/1.3660319 ↗
39. H.L. Zhuang, R.G. Hennig, Theoretical perspective of photocatalytic properties of single-layer $$SnS_2$$. Phys. Rev. B 88, 115314 (2013)10.1103/PhysRevB.88.115314 ↗
40. H.L. Zhuang, R.G. Hennig, Single-layer group-III monochalcogenide photocatalysts for water splitting. Chem. Mater. 25, 3232–3238 (2013)10.1021/cm401661x ↗
41. A.K. Singh, K. Mathew, H.L. Zhuang, R.G. Hennig, Computational screening of 2D materials for photocatalysis. J. Phys. Chem. Lett. 6, 1087–1098 (2015)10.1021/jz502646d ↗
42. H. Din, M. Idrees, A. Albar, M. Shafiq, I. Ahmad, C.V. Nguyen, B. Amin, Rashba spin splitting and photocatalytic properties of $$GeC-MSSe$$ (M = Mo, W) van der Waals heterostructures. Phys. Rev. B 100, 165425 (2019)10.1103/PhysRevB.100.165425 ↗
43. J. Liu, X. Fu, S. Chen, Y. Zhu, Electronic structure and optical properties of $$Ag_3PO_4$$ photocatalyst calculated by hybrid density functional method. Appl. Phys. Lett. 99, 191903 (2011)10.1063/1.3660319 ↗
44. P. Blaha, K. Schwarz, G. K. H Madsen, D. Kvasnicka, J. Luitz, WIEN2k; an augmented plane wave plus local orbital program for calculating crystal properties, Vienna University of Technology, Austria. 60 (2001)
45. Z. Wu, R.E. Cohen, More accurate generalized gradient approximation for solids. Phys. Rev. B 73, 235116 (2006)10.1103/PhysRevB.73.235116 ↗
46. J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)10.1103/PhysRevLett.77.3865 ↗
47. E. Engel, S.H. Vosko, Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximations. Phys. Rev. B 47, 13164 (1993)10.1103/PhysRevB.47.13164 ↗
48. Z. Ali, A. Razzaq, S. M. Ali, M. U. Saeed, H. O. Elansary, I. M. Moussa, M. A. El-Sheikh, A. U. R. Bacha, Y. Saeed, "A DFT study of structural, electronic, optical, and thermoelectric properties of TMX (TM = Mo and W; X= N, P, and As) compounds." J. Electron. Mater., 1–14 (2024)10.1007/s11664-024-11128-3 ↗
49. H. Jiang, Band gaps from the Tran-Blaha modified Becke–Johnson approach: a systematic investigation. J. Chem. Phys. 138, 134115 (2013)10.1063/1.4798706 ↗
50. J.A. Camargo-Martinez, R. Baquero, Performance of the modified Becke–Johnson potential for semiconductors. Phys. Rev. B 86, 195106 (2012)10.1103/PhysRevB.86.195106 ↗
51. R.A. Jishi, O.B. Ta, A.A. Sharif, Modeling of lead halide perovskites for photovoltaic applications. J. Phys. Chem. C 118, 28344–28349 (2014)10.1021/jp5050145 ↗
52. R.A. Jishi, Modifed Becke–Johnson exchange potential: improved modelling of lead halides for solar cell applications. AIMS Mater. Sci. 3, 149–159 (2016)10.3934/matersci.2016.1.149 ↗
53. S.-D. Guo, J.-L. Wang, Potential thermoelectric materials CsMI 3 (M= Sn and Pb) in perovskite structures from first-principles calculations. RSC Adv. 6, 101552–101559 (2016)10.1039/C6RA14144G ↗
54. B. Traoré, G. Bouder, W. Lafargue-Dit-Hauret, X. Rocquefelte, C. Katan, F. Tran, M. Kepenekian, Efficient and accurate calculation of band gaps of halide perovskites with the Tran-Blaha modified Becke–Johnson potential. Phys. Rev. B 99, 035139 (2019)10.1103/PhysRevB.99.035139 ↗
55. G.-T. Wang, J.-H. Wei, Y.-F. Peng, Electronic and optical properties of mixed perovskites $$CsSnxPb(1-x)I_3$$. AIP Adv. 6, 065213 (2016)10.1063/1.4954183 ↗
56. H. Jing, R. Sa, G. Xu, Tuning electronic and optical properties of $$CsPbI_3$$ by applying strain: a first-principles theoretical study. Chem. Phys. Lett. 732, 136642 (2019)10.1016/j.cplett.2019.136642 ↗
57. T. Rauch, M.A.L. Marques, S. Botti, Local modified Becke–Johnson exchange-correlation potential for interfaces, surfaces, and two-dimensional materials. J. Chem. Theory Comput. 16, 2654–2660 (2020)10.1021/acs.jctc.9b01147 ↗