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First principle study of X2GaAgCl6 (X = Cs, Rb) double perovskites: structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties for solar cell applications

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Abstract

The structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties of X2GaAgCl6 (X = Cs, Rb), a double perovskite material, were computed by employing Density Functional Theory (DFT). CASTEP and Quantum ESPRESSO were used to perform first-principles calculations. X2GaAgCl6 possesses a cubic structure with the space-group symmetry Fm-3 m. The lattice parameters of Cs2GaAgCl6 and Rb2GaAgCl6 were optimized using the energy-volume curves, resulting in values of 7.357 Å and 7.365 Å, respectively. The population analysis confirmed the charge transfer among transition metals and halogen atoms. The stability of crystal X2GaAgCl6 (X = Cs, Rb) is effectively demonstrated by analyzing phonon dispersion curves with no negative frequencies. The band structure calculations indicated the semiconducting nature of compounds with energy gaps of 0.96 eV and 0.88 eV for Cs2GaAgCl6 and Rb2GaAgCl6, respectively. The optical characteristics results confirm that the examined materials are suitable for devices working, primarily in the electromagnetic spectrum’s visible region. SLME results showed that Cs2GaAgCl6 has 30% and Rb2GaAgCl6 has 27% efficiency, respectively, suggesting their use in photovoltaics. The thermoelectric properties of X2GaAgCl6 (X = Cs, Rb) were calculated by using the BoltzTraP code in the temperature range of 300 to 800 K. The quasi-harmonic Debye model was applied to calculate the thermodynamic characteristics.

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References  

  • Abdulqader AW (2023) Predicting carbon dioxide emissions with the orange application: an empirical analysis. Mesopotamian Journal of Computer Science 2023:56–66

  • Abraham J, Behera D, Kumari K, Srivastava A, Sharma R, Mukherjee S (2022) A comprehensive DFT analysis on structural, electronic, optical, thermoelectric, SLME properties of new Double Perovskite Oxide Pb2ScBiO6. Chem Phys Lett 806:139987. https://doi.org/10.1016/j.cplett.2022.139987

    Article  CAS  Google Scholar 

  • Ahmed AF (2023) Experimental investigation of waste rubber admixtures in concrete. Mesopotamian Journal of Civil Engineering 2023:1–9

  • Ali AH, Thakkar RJ (2023). Climate changes through data science: understanding and mitigating environmental crisis. Mesopotamian Journal of Big Data 2023:125–137

  • Cheng J, Yang ZQ (2006) Electronic structures of double perovskites Ba2MnMO6 (M= W and Re) from first-principles studies. Physica Status Solidi (b) 243(6):1151–1158

    Article  CAS  Google Scholar 

  • Dai Q, Liang Q-Q, Tang T-Y, Gao H-X, Wu S-Q, Tang Y-L (2024) Electronic, structure, mechanical, optical, and thermodynamic properties of double perovskite oxides Ba2ScAsO6 and Ba2ScSbO6: A first-principles study. J Phys Chem Solids 2024:111959. Elsevier

  • Fatima J, Tahir MB, Rehman A, Sagir M, Rafique M, Assiri M, . . . Alzaid M (2023) Structural, optical, electronic, elastic properties and population inversion of novel 2D carbides and nitrides MXene: a DFT study. Mater Sci Eng: B, 289: 116230. https://doi.org/10.1016/j.mseb.2022.116230

  • Fu ZH, Yang BJ, Shan ML, Li T, Zhu ZY, Ma CP, Zhang X, Gou GQ, Wang ZR, Gao W (2020) Hydrogen embrittlement behavior of SUS301L-MT stainless steel laser-arc hybrid welded joint localized zones. Corros Sci 164:108337

  • Haid S, Benstaali W, Abbad A, Bouadjemi B, Bentata S, Aziz Z (2019) Thermoelectric, structural, optoelectronic and magnetic properties of double perovskite Sr2CrTaO6: first principle study. Mater Sci Eng, B 245:68–74. https://doi.org/10.1016/j.mseb.2019.05.013

    Article  CAS  Google Scholar 

  • Haq AU, Mustafa GM, Amin M, Ramay SM, Mahmood A (2021) Ab-initio study of opto-electronic and thermoelectric properties of direct bandgap double perovskites Rb2XGaBr 6 (X□ Na, K). Mater Sci Eng: B 45(6):9241–9251

    CAS  Google Scholar 

  • Iles N, Kellou A, Khodja KD, Amrani B, Lemoigno F, Bourbie D, Aourag H (2007) Atomistic study of structural, elastic, electronic and thermal properties of perovskites Ba (Ti, Zr, Nb) O3. Computational Mater Sci 39(4):896–902

    Article  CAS  Google Scholar 

  • Khandy SA, Gupta DC (2018) Electronic structure, magnetism and thermoelectric properties of double perovskite Sr2HoNbO6. J Magn Magn Mater 458:176–182. https://doi.org/10.1016/j.jmmm.2018.03.017

    Article  CAS  Google Scholar 

  • Kubitza N, Büchner C, Sinclair J, Snyder RM, Birkel CSJC (2023) Extending the chemistry of layered solids and nanosheets: chemistry and structure of MAX phases. MAB Phases and MXenes 88(8):e202300214

    CAS  Google Scholar 

  • Kumar NR, Radhakrishnan R (2018) Electronic, optical and mechanical properties of lead-free halide double perovskites using first-principles density functional theory. Materials Letters 227:289–291

    Article  Google Scholar 

  • Li H, Zhang C, Gong C, Zhang D, Zhang H, Zhuang Q, Yu X, Gong S, Chen X, Yang J et al (2023) 2D/3D heterojunction engineering at the buried interface towards high-performance inverted methylammonium-free perovskite solar cells. Nat Energy 8(9):946–955. Nature Publishing Group UK London

  • Lu L-Y, Cheng Y, Chen X-R, Zhu J (2005) Thermodynamic properties of MgO under high pressure from first-principles calculations. Physica B: Condensed Matter 370(1–4):236–242

    Article  CAS  Google Scholar 

  • Mahmood Q, Ghrib T, Rached A, Laref A, Kamran MA (2020) Probing of mechanical, optical and thermoelectric characteristics of double perovskites Cs2GeCl/Br 6 by DFT method. Mater Sci Semicond Process 112:105009. https://doi.org/10.1016/j.mssp.2020.105009

    Article  CAS  Google Scholar 

  • Mahmood Q, Alhossainy MH, Rashid MS, Flemban TH, Althib H, Alshahrani T, Rashid M, Laref A (2021) First-principles study of lead-free double perovskites Rb2TeX6 (X= Cl, Br, and I) for solar cells and renewable energy. Mater Sci Eng: B 266:115064. Elsevier

  • Malakkal L, Szpunar B, Zuniga JC, Siripurapu RK, Szpunar JA (2016) First principles calculation of thermo-mechanical properties of thoria using Quantum ESPRESSO. Int J Comput Mater Sci Eng 5(02):1650008

    CAS  Google Scholar 

  • Mera A, Rehman MA (2023) Exploring the physical properties of Ae2TlCoF6 (Ae= Rb, Cs) double perovskites for solar cell applications by first-principles calculations. Inorg Chem Commun 158:111656

    Article  CAS  Google Scholar 

  • Mera A, Rehman MA (2024) First-principles investigation for the hydrogen storage properties of AeSiH3 (Ae= Li, K, Na, Mg) perovskite-type hydrides. Int J Hydrogen Energ 50:1435–1447

    Article  CAS  Google Scholar 

  • Mir SA, Yousuf S, Gupta DC (2019) First principle study of mechanical stability, magneto-electronic and thermodynamic properties of double perovskites: A2MgWO6 (A= Ca, Sr). Materials Science and Engineering: B 250:114434

    Article  CAS  Google Scholar 

  • Murtaza H, Munir J, Ghaithan HM, Ul Ain Q, Ahmed AAA, Qaid SM (2024) Scrutinize the physical attributes of thermodynamically and elastically stable double perovskite oxides Ba2CdXO6 (X= Mo, U) for optoelectronics, photocatalytic and green technology. Computational Materials Science 232:112674

    Article  CAS  Google Scholar 

  • Ning W, Gao F (2019) Structural and Functional Diversity in Lead-Free Halide Perovskite Materials. Adv Mater 31(22):1900326

    Article  Google Scholar 

  • Noor N, Mahmood Q, Rashid M, Haq BU, Laref A, Ahmad SJ (2018) Ab-initio study of thermodynamic stability, thermoelectric and optical properties of perovskites ATiO3 (A= Pb, Sn). J Solid State Chem 263:115–122

    Article  CAS  Google Scholar 

  • Rehman MA, ur Rehman J, Tahir MB (2023) A DFT study of structural, electronic, optical, mechanical, thermoelectric, and magnetic properties of Pb-halide perovskites LiPbX3 (X= Cl, Br, and I) for photovoltaic applications. Comput Theor Chem 1223:114085. Elsevier

  • Rehman MA, Ur Rehman J, Tahir MB, Solids C (2023) Density functional theory study of structural, electronic, optical, mechanical, and thermodynamic properties of halide double perovskites Cs2AgBiX6 (X= Cl, Br, I) for photovoltaic applications. J Phys Chem Solids 181:111443. Elsevier

  • Rehman JU, Rehman MA, Usman M, Tahir MB, Hussain A, Zulfiqar Mu, MeshalAlzaid, Ali AM, Shahzad K (2023) A DFT study to investigate structural, electronic, optical, mechanical and magnetic properties of NaGeBr3 for photovoltaic and optoelectronic applications. Emergent Materials 6(2):699–709. Springer

  • Rehman ZU, Rehman MA, Rehman B, Sikiru S, Qureshi S, Ali EM, Awais M, Amjad M, Iqbal I, Rafique A, Bibi S (2023) Ab initio insight into the physical properties of MgXH3 (X= Co, Cu, Ni) lead-free perovskite for hydrogen storage application. Environ Sci Pollut Res 30(53):113889–113902. Springer. https://doi.org/10.1007/s11356-023-30279-0

  • Saha KK, Saha-Dasgupta T, Mookerjee A, Saha S, Sinha TJ (2002) Optical properties of perovskite alkaline-earth titanates: a formulation. J Phys: Condensed Matter 14(15):3849

    CAS  Google Scholar 

  • Sahnoun O, Bouhani-Benziane H, Sahnoun M, Driz M, Daul C (2013) Ab initio study of structural, electronic and thermodynamic properties of tungstate double perovskites Ba2MWO6 (M= Mg, Ni, Zn). Comput Mater Sci 77:316–321

    Article  CAS  Google Scholar 

  • ur Rehman J, Usman M, Tahir MB, Hussain A, Rehman MA, Ahmad N, Alrobei H, Shahzad K, Ali AM, Muhammad S (2021) First-principles calculations to investigate structural, electronic and optical properties of Na based fluoroperovskites NaXF3 (X= Sr, Zn). Solid State Commun 334:114396. Elsevier

  • Ur Rehman Z, Rehman MA, Chaudhry H, Awais MJ, Solids C (2023) Ab initio insight into the structural, vibrational, electronic, optical, magnetic, and thermal properties of lead-free perovskite Cs3Sb2Cl9 for solar cell application. J Phys Chem Solids 182:111548

    Article  Google Scholar 

  • ur Rehman Z, Rehman MA, Rehman B, Amjad M, Awais M, Iqbal I, Rafique A (2024) A DFT study of structural, electronic, mechanical, phonon, thermodynamic, and H2 storage properties of lead-free perovskite hydride MgXH3 (X= Cr, Fe, Mn). J Phys Chem Solids 186:111801. Elsevier

  • Wang D, Wen B, Zhu Y-N, Tong C-J, Tang Z-K, Liu L-M (2017) First-principles study of novel two-dimensional (C4H9NH3) 2PbX4 perovskites for solar cell absorbers. J Phys Chem Lett 8(4):876–883

    Article  CAS  Google Scholar 

  • Xie H-H, Gao Q, Li L, Lei G, Hu X-R, Deng J-B (2016) First-principles study of structural, electronic, magnetic and thermodynamic properties of the double perovskite Ba2CeCoO6. Solid State Commun 239:49–54. https://doi.org/10.1016/j.ssc.2016.04.008

    Article  CAS  Google Scholar 

  • Zhang C, Li H, Gong C, Zhuang Q, Chen J, Zang Z (2023) Crystallization manipulation and holistic defect passivation toward stable and efficient inverted perovskite solar cells. Energy Environ Sci 16(9):3825–38366

    Article  Google Scholar 

  • Zhao S, Jia Z, Huang Y, Qian Q, Lin Q, Zang Z (2023) Solvent-free synthesis of inorganic rubidium copper halides for efficient wireless light communication and X-ray imaging. Adv Funct Mater 33(47):2305858

    Article  CAS  Google Scholar 

  • Zhuang Q, Li H, Zhang C, Gong C, Yang H, Chen J, Zang Z (2023) Synergistic modification of 2D perovskite with alternating cations in the interlayer space and multisite ligand toward high-performance inverted solar cells. Advanced Materials 35(33):2303275

    Article  CAS  Google Scholar 

Download references

Acknowledgements

Authors would like to acknowledge all those who helped in the completion of this work.

Author information

Authors and Affiliations

  1. Department of Mathematics, Namal University, 30Km Talagang Road, Mianwali, 42250, Pakistan

    Zia Ur Rehman & Muhammad Rashid Khan

  2. Institute of Physics, University of Silesia Ul, 75 Pulku Piechoty 1, 41-500, Chorzów, Poland

    Muhammad Awais Rehman

  3. Department of Environmental Science, Quaid-I-Azam University Islamabad, Islamabad, 45320, Pakistan

    Bushra Rehman

  4. School of Physics and Materials Studies, Faculty of Applied Science, Universiti Teknologi Mara, 40450, Shah Alam, Selangor, Malaysia

    Surajudeen Sikiru

  5. School of Physical Sciences, University of the Punjab, Lahore, Pakistan

    Muhammad Rizwan

  6. LIPE, Higher School of Technology, Hassan II University of Casablanca, Oasis, Morocco

    Mohammed Chafi

  7. Department of Applied Mechanics, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing, People’s Republic of China

    Muhammad Usman

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  1. Zia Ur Rehman
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Contributions

Conception and design of study: Zia ur Rehman, Muhammad Awais Rehman. Acquisition of data: Zia ur Rehman, Muhammad Awais Rehman, Muhammad Rizwan, Muhammad Usman, M. Chafi. Analysis and/or interpretation of data: Muhammad Awais Rehman, Muhammad Rashid Khan, Bushra Rehman, Surajudeen Sikiru,Muhammad Usman. Drafting the manuscript: Mohammed Chafi, Muhammad Usman, Surajudeen Sikiru, Muhammad Rashid Khan, Bushra Rehman, Muhammad Awais Rehman. Revising the manuscript critically for important intellectual content: Zia ur Rehman, Muhammad Awais Rehman, M. Chafi, Muhammad Rizwan. Approval of the version of the manuscript to be published: Zia ur Rehman, Muhammad Awais Rehman, M. Chafi, Muhammad Rizwan.

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Correspondence to Zia Ur Rehman.

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Rehman, Z.U., Rehman, M.A., Khan, M.R. et al. First principle study of X2GaAgCl6 (X = Cs, Rb) double perovskites: structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties for solar cell applications. Environ Sci Pollut Res 31, 34881–34895 (2024). https://doi.org/10.1007/s11356-024-33556-8

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