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  1. 1st International Conference on Sustainable Energy and Advanced Materials IC-SEAM’21 April 21-22, 2021, Ouargla, ALGERIA First Author: Adel MENEDJHI, Second Author :NADIR BOUARISSA 1 Laboratory of physics of materials and its applications , University of Msila, PB166 ,Msila , Algeria Electronic and optical properties of Lead Free double perovskite Cs2AgInCl6 for optoelectronic applications

  2. Abstract: We report on the electronic band structure and optical spectra of Cs2AgInCl6 cubic double perovskite material with Fm3m space group using ab initio norme conserving pseudopotential plane-wave method within the generalized gradient approximation as parameterized by Perdew-Burke-Ernzerhof and Hybrid Functional for correct band gap ( band gap value calculated by Hybrid functional sX-LDA is 3.56 eV ) The material of interest is found to be a direct band-gap semiconductor(Eg=3.3 ;3.53eV experimental result[1] ). Optical spectra such as real and imaginary parts of the dielectric constant, refractive index and optical absorption coefficient are examined and discussed. The results obtained in the present investigation may provide useful information for use of the material in question in various optoelectronic device applications [2] Keywords: Perovskite material, Lead Free double perovskiteoptoelectronoc

  3. Introduction :The replacement of the harmful lead (Pb) in lead halide perovskitesfor efficient, yet low cost solar cells and LEDs [3-4]is one of the most pressing issues in todays‘ materials science. In fact, solar cells and visible light LEDs based on lead halide perovskites have nowadays reached 25% and more efficiency, [5-6]and outdoor operational capability [7]is currently tested in view of nearfutureindustrialproduction and commercialization. However, the presence of toxic, heavy metal Pb gives rise to serious environmental issues, from the contamination of ground water to the treatment of waste storage, whose cost may completely overthrow the economic convenience and sustainability of these systems. [8-9]double perovskites materials with lead free are important alternative Among these materials, Cs2AgInCl6 has attracted much attention during the last years [10-11]. This is because of its interesting optoelectronic properties that make it favorable for solar cells as an absorber layer [10,12]. Besides, due to its exceptional sensitivity, reasonable stability and good response time, this material is a candidate in use fire, missile flame detection and optical communication [13,14]. As a matter of fact, different methods were reported in the literature for the design of the band gap of Cs2AgInCl6 [13,15,16].

  4. Computational details The double-perovskite under focus crystallizes in a cubic unit cell with the Fm3m space group. It is composed of [AgCl6] and [InCl6] octahedra alternating in an ordered rocksalt structure. All DFT computations are carried out using the norm-conserving pseudopotential plane-wave method as implemented in the CASTEP code [25]. The exchange-correlation potential is described by the conventional generalized-gradient approximation (GGA) of Perdew et al. [26]. In the structural optimization, and optical properties the Monkhorst and Pack k point meshes [27] are taken to be 5x5x5 special k points mesh, while the plane wave cutoff energy is set to be 950 eV In order to improve the band-gap accuracy, the functional hybrid sX-LDA is used for the electronic structure. In that case, the plane wave basis set cutoff is 650 eV and the k-points used for the Brillouin zone sampling are 2x 2 x2. The optical properties are calculated using GGA of Perdew et al., and the scissors operator has been used for correction

  5. Band structure Eg=3.56 eV Eg=3.3 ;3.53eV experimental result[1]

  6. Density of states

  7. Optical properties1-Absortion

  8. 2-Refractive Index

  9. 3- dielectricfunction Re(ε) Im(ε)

  10. Conclusion the functional hybrid sX-LDA was used And give results showed that the Cs2AgInCl6 material has a direct (Г→Г) band-gap with a recorded value of 3.56 eV which agrees with experiment but this the large value of band gap is not ideal for photovoltaic but it is good for applictionsoptoelctronic

  11. References 1 . Volonakis, G.; Haghighirad, A.A.; Milot, R.L.; Sio, W.H.; Filip, M.R.; Wenger, B.; Johnston, M.B.; Herz, L.M.; Snaith, H.J.; Giustino, F. Cs2InAgCl6: A New Lead-Free Halide Double Perovskitewith Direct Band Gap.J. Phys. Chem. Lett. 2017, 8, 772–778. 2 . J. Luo, S. Li, H. Wu, Y. Zhou, Y. Li, J. Liu, J. Li, K. Li, F. Yi, G. Niu, and J. Tang, Cs2AgInCl6 Double Perov-skite Single Crystals: ParityForbidden Transitions and Their Application For Sensitive and Fast UV Photodetec-tors, ACS Photonics 5, 398 (2017). 3. Correa-Baena J-P, Saliba M, Buonassis T, et al. Promises and challenges of perovskite solar cells. Science. 2017;358:739-744. 4. Snaith HJ. Present status and future prospects of perovskitephotovoltaics. Nature Mater. 2018;17:372-376. 5. Zhao B, Bai S, Kim V, et al. High-efficiencyperovskite–polymer bulkheterostructure light-emitting diodes. Nature Photon. 2018;12:783-789. 6. H.Cho H, Jeong S-H, Park M-H, et al. Overcoming the electroluminescence efficiency limitations of perovskite light-emitting diodes. Science. 2015;350:1222-1225. 7. Bruening K, Dou B, Simonaitis J, Lin Y-Y, van Hest MFAM, Tassone CJ. Scalable fabrication of perovskite solar cells to meet climate targets. Aust Dent J. 2018;2:2464-2476.

  12. 8. Abate A. Perovskite solar cells go lead free. Aust Dent J. 2017;1: 659-664. • 10. Ju M-G, Chen M, Zhou Y, et al. Toward eco-friendly and stable perovskitematerials for photovoltaics. Aust Dent J. 2018;2: 1231-1241 • 13 T. T. Tran, J. R. Panella, J. R. Chamorro, J. R. Morey, T. M. McQueen, Mater. Horiz. 4 (2017) 688 • 11 J. Zhou, Z. Xia, M. S. Molokeev, X. Zhang, D. Peng, Q. Liu, J. Mater. Chem. A 5 (2017) 15031 • 12 N. P. Mathew, N. R. Kumar, R. Radhakrishnan, Mater. Today: Proceedings 33 (2020) 1252 • 14 A. Soni, K. C., J. Sahariya, J. Alloy. Compd. 817 (2020) 152758 [13] T. T. Tran, J. R. Panella, J. R. Chamorro, J. R. Morey, T. M. McQueen, Mater. Horiz. 4 (2017) 688 • 15 J. Luo, S. Li, H. Wu, Y. Zhou, Y. Li, J. Liu, J. Li, K. Li, F. Yi, G. Niu, J. Tang, ACS Photonics 5 (2017) 398 • 16 J. Zhou, X. Rong, M. S. Molokeev, X. Zhang, Z. Xia, J. Mater. Chem. A 6 (2018) 2346 • 17 J. Luo, X. Wang, S. Li, J. Liu, Y. Guo, G. Niu, L. Yao, Y. Fu, L. Gao, Q. Dong, C. Zhao, M. Leng, F. Ma, W. Liang, L. Wang, S. Jin, J. Han, L. Zhang, J. Etheridge, J. Wang, Y. Fan, E. H. Sargent, J. Tang, Nature 563 (2018) 541

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