Abstract
In the current investigation, we have explored the structural, electrical, optical, thermoelectric, and elastic features of potassium(K) based halide double perovskite K2MBiBr6 (M = Na, Ag, Cu) using the WIEN2k code under the framework of density functional theory. Various factors, including negative formation energy, structural optimization, tolerance, and octahedral factors, verify the stability of perovskites. The generalized gradient approximation has been employed to investigate the structural phase and elastic properties. The Tran-Balaha modified Becke-Johnson function has been utilized to precisely evaluate the electronic, optical, and thermoelectric properties. The electronic parameters, such as band gap and density of states revealed that K2NaBiBr6, K2AgBiBr6, and K2CuBiBr6 are semiconductors, with indirect bandgaps of 4.01, 2.36, and 1.26 eV, respectively. For optical properties, the current study has examined characteristics such as energy loss, refractive index, light energy absorption, and polarization through the entire energy spectrum, which ranges from 0 to 8 eV. The BoltzTraP code is used to examine thermoelectric characteristics, revealing maximum ZT values of 0.75, 0.77, and 0.78, respectively. This study further emphasizes the elastic constants of cubic symmetry to figure out the variation between ductile and brittle nature, anisotropy, and the large melting temperature of these materials. The theoretical findings given in the present article have substantial impacts on the future renewable energy sector especially solar cells and electron transport applications.
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Al Ghussain, L.: Global warming: review on driving forces and mitigation. Environ. Prog. Sustain. En. 38(1), 13–21 (2019)
Al-Humaidi, J.Y., Ullah, A., Khan, N.U., Iqbal, J., Khan, S., Algahtani, A., Zaman, A.: First-principle insight into the structural, electronic, elastic and optical properties of Cs-based double perovskites Cs 2 XCrCl 6 (X= K, Na). RSC adv. 13(30), 20966–20974 (2023)
Al-Qaisi, S., Mahmood, Q., Kattan, N.A., Alhassan, S., Alshahrani, T., Sfina, N., Amin, M.A.: Tuning of band gap by variation of halide ions in K2CuSbX6 (X= Cl, Br, I) for solar cells and thermoelectric applications. Journal of Physics and Chemistry of Solids 174, 111184 (2023)
Arshad Javid, M., Khan, Z.U., Mehmood, Z., Nabi, A., Hussain, F., Imran, M., Anjum, N.: Structural, electronic and optical properties of LiNbO3 using GGA-PBE and TB-mBJ functionals: A DFT study. Int. J. Mod. Phys. B 32(14), 1850168 (2018)
Asghar, M., Zanib, M., Khan, M.A., Niaz, S., Noor, N.A., Dahshan, A.: Tuning of the bandgap of Rb2ScAgX6 (X= Cl, Br, I) double perovskites through halide ion replacement for solar cell applications. Mater. Sci. Semicond. Process. 148, 106819 (2022)
Ayyaz, A., Murtaza, G., Shafiq, M., Shah, M.Q., Sfina, N., Ali, S.: Exploring structural, thermodynamic, elastic, electro-optic, and thermoelectric characteristics of double perovskites Rb2XInBr 6 (X= Na, K) for photovoltaic applications: A DFT approach. Sol. Energy 265, 112131 (2023)
Ayyaz, A., Murtaza, G., Usman, A., Umer, M., Shah, M.Q., Ali, H.S.: First principles insight on mechanical stability, optical and thermoelectric response of novel lead-free Rb2ScCuBr 6 and Cs2ScCuBr6 double perovskites. Mater. Sci. Semicond. Process. 169, 107910 (2024a)
Ayyaz, A., Murtaza, G., Ahmed, A., Ramay, S.M., Usman, A., Farid, G., Naeem, M.: Comparative DFT-based investigation of physical properties of Cs2MBiBr 6 (M= Ag, Cu, and Au) Perovskites: Sustainable materials for renewable energy. Comput. Condens. Matter 38, e00885 (2024)
Ayyaz, A., Murtaza, G., Naeem, M., Usman, A., Ramay, S.M., Irfan, M., Irfan, H.: DFT exploration of elastic, optoelectronic, and thermoelectric properties of stable and eco-friendly double perovskites Cs2YAuX6 (X= Cl, Br) for green energy applications. J. Phys. Chem. Solids 188, 111936 (2024)
Ayyaz, A., Murtaza, G., Usman, A., Alkhaldi, H., Shah, M.Q., Ali, S., Irfan, M.: Structural, morphological, elastic, optoelectronic and thermoelectric properties of lead-free double perovskite Na2AgBiBr 6 for photovoltaic applications: experimental and DFT insight. Ceram. Int. 50(9), 15261–15272 (2024)
Bannikov, V.V., Shein, I.R., Ivanovskii, A.L.: Electronic structure, chemical bonding and elastic properties of the first thorium containing nitride perovskite TaThN3. Phys. Status Solidi RRL Rapid Res. Lett. 1(3), 89–91 (2007)
Behera, D., Mukherjee, S.K.: First-principles calculations to investigate structural, optoelectronics and thermoelectric properties of lead free Cs2GeSnX6 (X= Cl, Br). Mater. Sci. Eng. B 292, 116421 (2023)
Bartel, C.J., Sutton, C., Goldsmith, B.R., Ouyang, R., Musgrave, C.B., Ghiringhelli, L.M., Scheffler, M.: New tolerance factor to predict the stability of perovskite oxides and halides. Sci. adv. (2019). https://doi.org/10.1126/sciadv.aav0693
Berri, S., Bouarissa, N.: Density functional theory calculations of electronic structure and thermoelectric properties of K-based double perovskite materials. En. Storage 5(1), e400 (2023)
Blaha, P., Schwarz, K., Sorantin, P., Trickey, S.B.: Full-potential, linearized augmented plane wave programs for crystalline systems. Comput. Phys. Commun. 59(2), 399–415 (1990)
Blaha, P., Schwarz, K., Madsen, G. K., Kvasnicka, D., Luitz, J.: wien2k: An augmented plane wave local orbitals program for calculating crystal properties, 60(1), (2001)
Bobrov, V.B., Trigger, S.A., Van Heijst, G.J.F., Schram, P.P.J.M.: Kramers-Kronig relations for the dielectric function and the static conductivity of Coulomb systems. Europhys. Lett. 90(1), 10003 (2010)
Bogmans, C., Kiyasseh, L., Matsumoto, A., Pescatori, A.: Energy efficiency gains and economic development when will global energy demand saturate. SSRN Electron. J. (2020). https://doi.org/10.2139/ssrn.3758087
Butt, M.K., Yaseen, M., Bhatti, I.A., Iqbal, J., Murtaza, A., Iqbal, M., Laref, A.: A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based (XAlO3 X= Nd), Gd compounds. J. Mater. Res. Technol 9(6), 16488–16496 (2020)
Cai, W., Li, H., Li, M., Wang, M., Wang, H., Chen, J., Zang, Z.: Opportunities and challenges of inorganic perovskites in high-performance photodetectors. J. Phys. D Appl. Phys. 54(29), 293002 (2021)
Cai, Y., Faizan, M., Shen, X., Mebed, A.M., Alrebdi, T.A., He, X.: NaBeAs and NaBeSb: novel ternary pnictides with enhanced thermoelectric performance. J. Phys. Chem. C 127(4), 1733–1743 (2023)
Chung, I., Lee, B., He, J., Chang, R.P., Kanatzidis, M.G.: All-solid-state dye-sensitized solar cells with high efficiency. Nature 485(7399), 486–489 (2012)
Dahl, J.C., Osowiecki, W.T., Cai, Y., Swabeck, J.K., Bekenstein, Y., Asta, M., Alivisatos, A.P.: Probing the stability and band gaps of Cs2AgInCl6 and Cs2AgSbCl6 lead free double perovskite nanocrystals. Chem. Mater 31(9), 3134–3143 (2019)
Diao, X.F., Tang, Y.L., Tang, T.Y., Xie, Q., Xiang, K., Liu, G.F.: Study on the stability of organic–inorganic perovskite solar cell materials based on first principle. Mol. Phys. 118(8), e1665200 (2020)
Du, X., He, D., Mei, H., Liu, Y., Cheng, N.: Mechanical, electronic and optical properties of K2TeX6 (X= Cl, Br, I) perovskite derivatives using density functional theory. Mater. Sci. Semicond. Process. 123, 105579 (2021)
Erum, N., Ahmad, J., Iqbal, M.A., Ramzan, M.: DFT insights of mechanical, optoelectronic and thermoelectric properties for Cs2ScTlX6 (X= Cl, Br, I) double perovskites. Opt. Quant. Electron. 55(4), 337 (2023)
Fan, Q., Biesold McGee, G.V., Ma, J., Xu, Q., Pan, S., Peng, J., Lin, Z.: Lead-free halide perovskite nanocrystals: crystal structures, synthesis, stabilities, and optical properties. Angew. Chem. Int. Ed. 59(3), 1030–1046 (2020)
Fedorovskiy, A.E., Drigo, N.A., Nazeeruddin, M.K.: The role of Goldschmidt’s tolerance factor in the formation of A2BX6 double halide perovskites and its optimal range. Small Methods 4(5), 1900426 (2020)
Feng, X., Sun, L., Wang, W., Zhao, Y., Shi, J.W.: Construction of CdS@ ZnO core–shell nanorod arrays by atomic layer deposition for efficient photoelectrochemical H2 evolution. Sep. Purif. Technol. 324, 124520 (2023)
Flemban, T.H., Singaravelu, V., Devi, A.A.S., Roqan, I.S.: Homogeneous vertical ZnO nanorod arrays with high conductivity on an in situ Gd nanolayer. RSC Adv. 5(115), 94670–94678 (2015)
Frantsevich, I.N., Voronov, F.F., Bakuta, S.A.: Elastic constants and elastic moduli of metals and nonmetals (In Russian). Kiev, Izdatel’stvo Naukova Dumka 1982, 288 (1982)
Gourav, S.K.M., Ramachandran, K., & Ghosh, S.: First-principles investigation of Rb2Ag (Ga/In) Br 6 for thermoelectric and photovoltaic applications. Int. J. Quantum Chem. 122(14), e26910 (2022)
Hamideddine, I., Tahiri, N., Bounagui, O.E., Ez-Zahraouy, H.: Ab initio study of structural and optical properties of the halide perovskite KBX3 compound. J. Korean Ceram. Soc. 59(3), 350–358 (2022)
Haq, B.U., AlFaify, S., Ahmed, R., Laref, A., Mahmood, Q., Algrafy, E.: Optoelectronic properties of PbSe monolayers from first-principles. Appl. Surf. Sci. 525, 146521 (2020)
Hu, D.Y., Zhao, X.H., Tang, T.Y., Lu, L.M., Li, L., Gao, L.K., Tang, Y.L.: First-principles study on the structural, elastic, electronic and optical properties of lead-free double perovskites Cs2CuBiX6 (XI, Br, Cl). Mater. Today Commun. 29, 102842 (2021)
Hu, D.Y., Zhao, X.H., Tang, T.Y., Lu, L.M., Li, L., Gao, L.K., Tang, Y.L.: Exploring the structural, electronic and optical properties of vacancy-ordered double perovskites Cs2TlAsX6 (X= I, Br, Cl) based on first-principles. Phys. Lett. A 427, 127917 (2022a)
Hu, D.Y., Zhao, X.H., Tang, T.Y., Lu, L.M., Li, L., Gao, L.K., Tang, Y.L.: Revealing structural, elastic, electronic and optical properties of potential perovskites K2CuBiX6 (X= Br, Cl) based on first-principles. J. Solid State Chem. 310, 123046 (2022b)
Huang, Z., Luo, P., Jia, S., Zheng, H., Lyu, Z.: A sulfur-doped carbon-enhanced Na3V2 (PO4) 3 nanocomposite for sodium-ion storage. J. Phys. Chem. Solids 167, 110746 (2022a)
Huang, Z., Luo, P., Wu, Q., Zheng, H.: Constructing one-dimensional mesoporous carbon nanofibers loaded with NaTi2 (PO4) 3 nanodots as novel anodes for sodium energy storage. J. Phys. Chem. Solids 161, 110479 (2022b)
Huang, Z., Zhang, Y., Wang, H., Li, J.: Improved electrical resistivity-temperature characteristics of oriented hBN composites for inhibiting temperature-dependence DC surface breakdown. Appl. Phys. Lett. (2023). https://doi.org/10.1063/5.0166638
Huckaba, A.J., Sun, D.T., Sutanto, A.A., Mensi, M., Zhang, Y., Queen, W.L., Nazeeruddin, M.K.: Lead sequestration from perovskite solar cells using a metal–organic framework polymer composite. Energ. Technol. 8(7), 2000239 (2020)
Irfan, M., Murtaza, G., Muhammad, N., Tahir, S., Raza, H.H., Sabir, B., Sharif, S.: Experimental and theoretical studies of structural, electronic and magnetic properties of RE2NiCrO6 (RE= ce, Pr and Nd) double perovskites. Phys E Low-dimension. Syst. Nanostruct. 148, 115635 (2023)
Iqbal, M.W., Manzoor, M., Noor, N.A., Rehman, I., Mushahid, N., Aftab, S., Afzal, A.M.: Tuning of the electronic bandgap of lead-free double perovskites K2AgBiX6 (X= Cl, Br) for solar cells applications and their thermoelectric characteristics. Solar Energy 239, 234–241 (2022)
Kattan, N.A., Rouf, S.A., Sfina, N., mana Al-Anazy, M., Ullah, H., Hakamy, A., … & Amin, M. A.: Tuning of band gap by anion variation of double perovskites K2AgInX6 (X= Cl, Br) for solar cells and thermoelectric applications. J. Solid State Chem. 319, 123820 (2023)
Keshavarz, M., Debroye, E., Ottesen, M., Martin, C., Zhang, H., Fron, E., Hofkens, J.: Tuning the structural and optoelectronic properties of Cs2AgBiBr 6 double perovskite single crystals through alkali-metal substitution. Adv. Mater. 32(40), 2001878 (2020)
Khan, M.K., Khan, M.I., Rehan, M.: The relationship between energy consumption, economic growth and carbon dioxide emissions in Pakistan. Financ. Innov. 6, 1–13 (2020)
Kohn, W., Sham, L.J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140(4A), A1133 (1965)
Laghzaoui, S., FakhimLamrani, A., AhlLaamara, R., Maskar, E., Laref, A., Prasad, M., Rai, D.P.: Study of electronic, magneto-optical and transport properties of double perovskite Ca2XMnO6 X= Ti, Cr under uniaxial compressive strain by using a DFT method. Modern Phys. Lett. B 37(12), 2350026 (2023)
Li, P., Gao, W., Ran, C., Dong, H., Hou, X., Wu, Z.: Post treatment engineering of vacuum deposited Cs2NaBiI6 double perovskite film for enhanced photovoltaic performance. Phys. Status Solidi a 216(23), 1900567 (2019)
Li, S., Wang, F., Ouyang, L., Chen, X., Yang, Z., Rozga, P., Fofana, I.: Differential Low-Temperature AC Breakdown between Synthetic Ester and Mineral Oils: Insights from both Molecular Dynamics and Quantum Mechanics. IEEE Transactions on Dielectrics and Electrical Insulation. (2023)
Luo, Z.Z., Cai, S., Hao, S., Bailey, T.P., Luo, Y., Luo, W., Kanatzidis, M.G.: Extraordinary role of Zn in enhancing thermoelectric performance of Ga doped n type PbTe. Energy Environ. Sci. 15(1), 368–375 (2022)
Madsen, G.K., Singh, D.J.: BoltzTraP: a code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175(1), 67–71 (2006)
Mahmood, Q., Alshahrani, T., UlHaq, B., Gulfam, Q.U.A., Tahir, Y., Kattan, N.A., Laref, A.: Role of 5d orbital of Re in ferromagnetism and thermoelectric characteristics of Cs2ReCl/Br 6 double perovskites: a density functional theory study. Eur. Phys. J. Plus 135(9), 1–13 (2020)
Mahmood, Q., Zelai, T., Usman, T., Al-Qaisi, S., Morsi, M., Albalawi, H., Murtaza, G.: First principles study of lead free double perovskites K2Pt (Cl/Br) 6 for optoelectronic and renewable energy applications. J. Solid State Chem. 301, 122294 (2021)
Mahmood, Q., Alhossainy, M.H., Rashid, M.S., Flemban, T.H., Althib, H., Alshahrani, T., Laref, A.: 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 (2021)
M Al-anazy, , Zelai, , Rahim, , AlObaid, , Al-Muhimeed, , Aljameel, , Nazir, M..T..A..A.. A..T.. I..A.. I.. G..: First principle study of optoelectronic and thermoelectric properties of magnesium based MgX2O4 (X= Sb, Bi) spinels. J. Solid State Chem. 303, 122480 (2021)
Manzoor, M., Iqbal, M.W., Noor, N.A., Ullah, H., Sharma, R., Alarfaji, S.S.: Exploring the structural, electronic, optical, and thermoelectric properties of potassium-based double perovskites K2AgXI6 (X= Sb, Bi) compounds: a DFT study. Mater. Sci. Eng., B 287, 116122 (2023)
Maskar, E., Lamrani, A.F., Belaiche, M., Essaqote, H., Es-smairi, A., Vu, T.V., Rai, D.P.: A DFT study of structural, elastic, thermodynamic, magneto-optical, and electrical properties of double-Perovskite Bi 2 CrMO 6 (M= Zn, Ni) using GGA and TB-mBj functionals. J. Supercond. Novel Magn. 34, 2105–2119 (2021)
Maskar, E., FakhimLamrani, A., Belaiche, M., Es-Semyhy, M., Khuili, M., Prasad, M., Rai, D.P.: A first principles study of mechanical, thermodynamics, optical and thermoelectric characteristics of hexagonal CsGeX3 (X= Cl, Br, I) Perovskites. Int. J. Modern Phys. B (2023). https://doi.org/10.1142/S0217979224503958
Maskar, E., Lamrani, A.F., Belaiche, M., Es-Smairi, A., Laref, A., Prasad, M., Rai, D.P.: Structural, mechanical, electronic, optical, and thermoelectric analysis of cubic-tetragonal halide perovskites CsGeX3 (X= Cl, Br, I). Indian J. of Phys 3, 1–15 (2023)
Mera, A., Zelai, T., Rouf, S.A., Kattan, N.A., Mahmood, Q.: First-principles calculations to investigate mechanical, thermoelectric and optical performance of inorganic double perovskites Rb2AgAlZ6 (Z= Br, I) for energy harvesting. J. Market. Res. 24, 5588–5597 (2023)
Moskvin, A.S., Makhnev, A.A., Nomerovannaya, L.V., Loshkareva, N.N., Balbashov, A.M.: Interplay of p− d and d− d charge transfer transitions in rare-earth perovskite manganites. Phys. Rev. B 82(3), 035106 (2010)
Mouhat, F., Coudert, F.X.: Necessary and sufficient elastic stability conditions in various crystal systems. Phys. Rev. B 90(22), 224104 (2014)
Muhammad, I., Ali, A., Zhou, L., Zhang, W., Wong, P.K.J.: Vacancy-engineered half-metallicity and magnetic anisotropy in CrSI semiconductor monolayer. J. Alloy. Compd. 909, 164797 (2022)
Murnaghan, F.D.: The compressibility of media under extreme pressures. Proc. Natl. Acad. Sci. 30(9), 244–247 (1944)
Murtaza, G., AlObaid, A.A., Al-Muhimeed, T.I., Al-Qaisi, S., Rehman, A., Hegazy, H.H., Mahmood, Q.: Tailoring of band gap to tune the optical and thermoelectric properties of Sr1 xBaxSnO3 stannates for clean energy; probed by DFT. Chem. Phys 551, 111322 (2021)
Niaz, S., Khan, M.A., Noor, N.A., Ullah, H., Neffati, R.: Bandgap tuning and thermoelectric characteristics of Sc-based double halide perovskites K2ScAgZ6 (Z= Cl, Br, I) for solar cells applications. J. Phys. Chem. Solids 174, 111115 (2023)
Owusu, P.A., Asumadu-Sarkodie, S.: A review of renewable energy sources, sustainability issues and climate change mitigation. Cogent Engineering 3(1), 1167990 (2016)
Pan, L., Wang, F., He, Y., Sun, X., Du, G., Zhou, Q., Li, J.: Reassessing self-healing in metallized film capacitors: a focus on safety and damage analysis. IEEE Transactions on Dielectrics and Electrical Insulation, (2024)
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865 (1996)
Rahman, N., Rauf, A., Husain, M., Sfina, N., Tirth, V., Sohail, M., Khan, A.: Probing the physical properties of M 2 LiCeF 6 (M= Rb and Cs) double perovskite compounds for prospective high energy applications employing the DFT framework. RSC adv. 13(23), 15457–15466 (2023)
Reshak, A.H., Auluck, S.: Thermoelectric properties of Nowotny-Juza NaZnX (X= P, As and Sb) compounds. Comput. Mater. Sci. 96, 90–95 (2015)
Reshak, A.H., Khan, S.A., Auluck, S.: Thermoelectric properties of a single graphene sheet and its derivatives. J. Mater. Chem. C 2(13), 2346–2352 (2014)
Sajjad, M., Mahmood, Q., Singh, N., Larsson, J.A.: Ultralow lattice thermal conductivity in double perovskite Cs2PtI6: a promising thermoelectric material. ACS Appl. Energy Mater 3(11), 11293–11299 (2020)
Scheidemantel, T.J., Ambrosch-Draxl, C., Thonhauser, T., Badding, J.V., Sofo, J.O.: Transport coefficients from first-principles calculations. Phys. Rev. B 68(12), 125210 (2003)
Tasnádi, F., Odén, M., Abrikosov, I.A.: Ab initio elastic tensor of cubic Ti 0.5 Al 0.5 N alloys dependence of elastic constants on size and shape of the supercell model and their convergence. Phys. Rev. B 85(14), 144112 (2012)
Rowe, D. M. (Ed.).: Thermoelectrics handbook: macro to nano. CRC press.
Tran, F., Blaha, P.: Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102(22), 226401 (2009)
Ullah, R., Ali, M.A., Khan, A., Alshgari, R.A., Mushab, M.S.S., Samad, A.: Effect of cation exchange on structural, electronic, magnetic and transport properties of Ba2MReO6 (M= In, Gd). J. Magn. Magn. Mater. 546, 168816 (2022)
Varadwaj, P.R.: A 2 AgCrCl 6 (A= Li, Na, K, Rb, Cs) halide double perovskites: a transition metal-based semiconducting material series with appreciable optical characteristics. Phys. Chem. Chem. Phys. 22(42), 24337–24350 (2020)
Wang, H., Asif Amjad, M., Arshed, N., Mohamed, A., Ali, S., Haider Jafri, M.A., Khan, Y.A.: Fossil energy demand and economic development in BRICS countries. Front. Energy Res. 10, 842793 (2022a)
Wang, K., Zhu, J., Wang, H., Yang, K., Zhu, Y., Qing, Y., He, J.: Air plasma sprayed high entropy (Y0. 2Yb0. 2Lu0. 2Eu0. 2Er0. 2) 3Al5O12 coating with high thermal protection performance. J. Adv. Ceram. 11(10), 1571–1582 (2022)
Weeks, C., Franz, M.: Topological insulators on the Lieb and perovskite lattices. Phys. Rev. B 82(8), 085310 (2010)
Wu, C., Zhang, Q., Liu, Y., Luo, W., Guo, X., Huang, Z., Xiao, L.: The dawn of lead free perovskite solar cell: highly stable double perovskite Cs2AgBiBr 6 film. Adv. Sci. 5(3), 1700759 (2018)
Yamada, T., Sandu, C.S., Gureev, M., Sherman, V.O., Noeth, A., Muralt, P., Setter, N.: Self assembled perovskite fluorite oblique nanostructures for adaptive (tunable) electronics. Adv. Mater. 21(13), 1363–1367 (2009)
Ye, S., Zhu, J., Zhu, S., Zhao, Y., Li, M., Huang, Z., He, J.: Design strategies for perovskite type high entropy oxides with applications in optics. ACS Appl. Mater. Int. 15(40), 47475–47486 (2023)
Yin, W.J., Shi, T., Yan, Y.: Unique properties of halide perovskites as possible origins of the superior solar cell performance. Adv. Mater. 26(27), 4653–4658 (2014)
Zanib, M., Iqbal, M.W., Manzoor, M., Asghar, M., Sharma, R., Ahmad, N.N., Sadique, I.: A DFT investigation of mechanical, optical and thermoelectric properties of double perovskites K2AgAsX6 (X= Cl, Br) halides. Mater. Sci. Eng. B 295, 116604 (2023)
Zhang, X., Tang, Y., Zhang, F., Lee, C.S.: A novel aluminum–graphite dual-ion battery. Adv. Energy Mater. 6(11), 1502588 (2016)
Zhang, Y., Liu, X., Song, M., Qin, Z.: Tuning the Red-to-Green-Upconversion Luminescence Intensity Ratio of Na3ScF6: 20% Yb3+, 2% Er3+ Particles by Changes in Size. Materials 16(6), 2247 (2023)
Zhou, Y., Zhao, Y.: Chemical stability and instability of inorganic halide perovskites. Energy Environ. Sci. 12(5), 1495–1511 (2019)
Zhu, Q., Chen, J., Gou, G., Chen, H., Li, P.: Ameliorated longitudinal critically refracted—Attenuation velocity method for welding residual stress measurement. J. Mater. Process. Technol. 246, 267–275 (2017)
Zhu, L., Li, Z., Hou, K.: Effect of radical scavenger on electrical tree in cross-linked polyethylene with large harmonic superimposed DC voltage. High Voltage 8(4), 739–748 (2023)
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The authors acknowledge the Centre for Advanced Studies in Physics (CASP), Government College University, Lahore, Pakistan, by providing the computer facilities, and software package essential for this research.
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MBS and AA: performed the DFT calculations and wrote the whole manuscript in collaboration, Conceptualization. GM: Supervision. HK: Methodology, Investigation. HIA and MT: Visualization, Validation.
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Shakir, M.B., Murtaza, G., Ayyaz, A. et al. Ab initio analysis of structural, optoelectronic, thermoelectric, and elastic characteristics of K2MBiBr6 (M = Na, Ag, and Cu) for green energy. Opt Quant Electron 56, 879 (2024). https://doi.org/10.1007/s11082-024-06790-0
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DOI: https://doi.org/10.1007/s11082-024-06790-0