Structural, Electronic, Optical, and Mechanical properties of BaTiO₃ Under Pressure: Using Fitting Tools to Create Predictive Functions for Mechanical Properties in Photovoltaic and 3D Printing Applications

Mohamed Karouchi

doi:10.51646/jsesd.v14i2.670

Authors

Mohamed Karouchi Laboratory of Engineering in Chemistry and Physics of Matter Faculty of Sciences and Technics,Sultan Moulay Slimane University, BP 523, 23000, Beni Mellal, Morocco. https://orcid.org/0009-0000-5291-1429

DOI:

https://doi.org/10.51646/jsesd.v14i2.670

Keywords:

Structural properties, Electronic properties, Optical properties, Mechanical properties, Perovskite photovoltaics; Hydrostatic pressure, Photovoltaic Applications, 3D Printing Applications

Abstract

BaTiO₃ is a model perovskite oxide that holds promise for high efficiency photovoltaic devices and next-generation 3D printing because it can have tunable optoelectronic and mechanical properties. In this work, we utilized density functional theory calculations with the CASTEP code and explored BaTiO₃ under hydrostatic pressure. Our simulations illustrate that pressure is accompanied by a strong tendency for significant structural contractions that are characterized by lattice parameter shrinkage, and bond lengths reductions. The electronic band gap is highly dependent upon pressure; 1.71 eV (indirect, M–G) at 0 GPa, followed by 1.94 eV at 100 GPa, then reduced to 1.64 eV at 200 GPa, and consistently lowered to 1.34 eV at 300 GPa and then narrowed to around 0.91 eV at 400–500GPa. These band gap alterations pushed the optical absorption edge to wavelengths which are more favorable for photovoltaic applications. Device simulations using SCAPS-1D of photovoltaic devices under pressure, also demonstrated improved performance under pressure. At 0 GPa, the device has a power conversion efficiency (PCE) of 15.23% with an open-circuit voltage (Voc) of 0.7664 V, a short-circuit current density (Jsc) of 24.73 mA/cm², and a fill factor (FF) of 80.34%. As pressure is applied, these parameters significantly increased: at 300 GPa, Voc improved to 0.7729 V, Jsc increased to 30.40 mA/cm², FF is 79.39%, PCE improved to 18.65%; at 400 GPa, Voc improved to 0.7840 V, Jsc was 45.61 mA/cm², FF was 84.53%, and PCE improved to 30.23%, and similar values were observed at 500 GPa. With the elastic constants determined, it can be seen that the measured stiffness increased, and the favorable trend toward higher ductility increased as pressure was applied and is in support of incorporating BaTiO₃ into mechanically resilient 3D-printed parts. All of this points to pressure engineering as a viable method for optimizing BaTiO₃ for multifunctional optoelectronic and advanced manufacturing applications.

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References

M. Rizwan, Hajra, I. Zeba, M. Shakil, S.S.A. Gillani, Z. Usman, Electronic, structural and optical properties of BaTiO3 doped with lanthanum (La): Insight from DFT calculation, Optik (Stuttg). 211 (2020) 164611. https://doi.org/10.1016/j.ijleo.2020.164611.

Z.-X. Chen, Y. Chen, Y.-S. Jiang, DFT Study on Ferroelectricity of BaTiO 3, J. Phys. Chem. B 105 (2001) 5766–5771. https://doi.org/10.1021/jp0032558.

V.K. Dwivedi, Fabrication and Ferroelectric Properties of BaTiO 3 Thin Films Deposited on Silicon Substrate Using PLD, Mater. Today Proc. 5 (2018) 9132–9137. https://doi.org/10.1016/j.matpr.2017.10.032.

D. Mewada, Barium titanate (BaTiO3): A study of Structural, optical and dielectric properties, Mater. Today Proc. 54 (2022) 923–926. https://doi.org/10.1016/j.matpr.2021.11.252.

A. Laassouli, M. Karouchi, A. Ejjabli, H. Errahoui, A. El Haji, Y. Lachtioui, O. Bajjou, Structural, mechanical, electronic, and optoelectronic properties of wide-band-gap hydride perovskite BaNaH3Pt from hybrid density functional theory, Next Materials 11 (2026) 101803. https://doi.org/10.1016/j.nxmate.2026.101803.

M.A. Haq, M. Saiduzzaman, T.I. Asif, I.K. Shuvo, K.M. Hossain, Ultra-violet to visible band gap engineering of cubic halide KCaCl 3 perovskite under pressure for optoelectronic applications: insights from DFT, RSC Adv. 11 (2021) 36367–36378. https://doi.org/10.1039/D1RA06430D.

M. Szafrański, A. Katrusiak, Photovoltaic Hybrid Perovskites under Pressure, J. Phys. Chem. Lett. 8 (2017) 2496–2506. https://doi.org/10.1021/acs.jpclett.7b00520.

O. Mazur, K. Tozaki, Y. Yoshimura, L. Stefanovich, Influence of pressure on the kinetics of ferroelectric phase transition in BaTiO3, Physica A: Statistical Mechanics and Its Applications 599 (2022) 127436. https://doi.org/10.1016/j.physa.2022.127436.

M. Karouchi, Y. Lachtioui, O. Bajjou, Transformation of BaTiO3 electro-optical properties through graphene oxide integration for high-performance photovoltaic applications, Mater. Sci. Energy Technol. (2025). https://doi.org/10.1016/j.mset.2025.07.003.

L. Fiter, M.N. Mustafa, Y. Sulaiman, Optimization of power conversion efficiency of BaTiO3 as a compact layer in DSSC using response surface methodology/Box-Behnken design, Optik (Stuttg). 288 (2023) 171212. https://doi.org/10.1016/j.ijleo.2023.171212.

S. Samine, M. Karouchi, M. Zemzami, N. Hmina, S. Belhouideg, Mechanical properties of 3D-Printed aluminum, nickel, and titanium using a hybrid machine learning and computational mechanics approach, Front. Mater. 12 (2025). https://doi.org/10.3389/fmats.2025.1584896.

E.S. Goh, L.H. Ong, T.L. Yoon, K.H. Chew, Structural and response properties of all BaTiO3 phases from density functional theory using the projector-augmented-wave methods, Comput. Mater. Sci. 117 (2016) 306–314. https://doi.org/10.1016/j.commatsci.2016.01.037.

R.I. Eglitis, Ab initio hybrid DFT calculations of BaTiO3, PbTiO3, SrZrO3 and PbZrO3 (111) surfaces, Appl. Surf. Sci. 358 (2015) 556–562. https://doi.org/10.1016/j.apsusc.2015.08.010.

V.B. Parmar, D. Raval, S.K. Gupta, P.N. Gajjar, A.M. Vora, BaTiO3 perovskite for optoelectronics application: A DFT study, Mater. Today Proc. (2023). https://doi.org/10.1016/j.matpr.2023.01.410.

S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.I.J. Probert, K. Refson, M.C. Payne, First principles methods using CASTEP, Z. Kristallogr. Cryst. Mater. 220 (2005) 567–570. https://doi.org/10.1524/zkri.220.5.567.65075.

M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, First-principles simulation: ideas, illustrations and the CASTEP code, Journal of Physics: Condensed Matter 14 (2002) 2717–2744. https://doi.org/10.1088/0953-8984/14/11/301.

A.A.Z. Munio, A.Q. Liboon Jr., Y.J. Lagud, U.B. Patayon, A.A.G. Pido, M. Karouchi, L.C.C. Ambolode II, A Density Functional Theory Study on the Interaction of Cellulose Biopolymer and Atomic Arsenic, Solid State Phenomena 352 (2023) 39–46. https://doi.org/10.4028/p-pPEfx7.

J.P. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77 (1996) 3865–3868. https://doi.org/10.1103/PhysRevLett.77.3865.

J.M. Del Campo, J.L. Gázquez, S.B. Trickey, A. Vela, Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties, Journal of Chemical Physics 136 (2012). https://doi.org/10.1063/1.3691197.

H.J. Monkhorst, J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13 (1976) 5188–5192. https://doi.org/10.1103/PhysRevB.13.5188.

D.C. Liu, J. Nocedal, On the limited memory BFGS method for large scale optimization, Math. Program. 45 (1989) 503–528. https://doi.org/10.1007/BF01589116.

M. Jamal, S. Jalali Asadabadi, I. Ahmad, H.A. Rahnamaye Aliabad, Elastic constants of cubic crystals, Comput. Mater. Sci. 95 (2014) 592–599. https://doi.org/10.1016/j.commatsci.2014.08.027.

D.C. Wallace, J.L. Patrick, Stability of Crystal Lattices, Physical Review 137 (1965) A152–A160. https://doi.org/10.1103/PhysRev.137.A152.

S. Uddin, A. Das, M.A. Rayhan, S. Ahmad, R.M. Khokan, M. Rasheduzzaman, R. Das, A. Ullah, Y. Arafat, M.Z. Hasan, Theoretical prediction of the mechanical, electronic, optical and thermodynamic properties of antiperovskites A3BO (A = K, Rb and B = Au, Br) using DFT scheme: new candidate for optoelectronic devices application, J. Comput. Electron. (2024). https://doi.org/10.1007/s10825-024-02213-1.

M. KAROUCHI, A. EJJABLI, S. SAMINE, O. BAJJOU, Y. LACHTIOUI, Enhancing the Optoelectronic Properties of TiPbO3 perovskite through Lanthanum Doping, Solar Energy and Sustainable Development Journal (2024) 142–155. https://doi.org/10.51646/jsesd.v14iSI_MSMS2E.397.

A. Ejjabli, M. Karouchi, M. Al-Hattab, O. Bajjou, K. Rahmani, Y. Lachtioui, Investigation of lead-free halide K2AgSbBr6 double Perovskite’s structural, electronic, and optical properties using DFT functionals, Chemical Physics Impact 9 (2024) 100656. https://doi.org/10.1016/j.chphi.2024.100656.

A. Ejjabli, M. Karouchi, H. Errahoui, O. Bajjou, J. Guerroum, A. Elhajji, K. Rahmani, Y. Lachtioui, Electronic and Optical Properties of Double Perovskite Oxide LaFeWO 6 : A Theoretical Understanding from DFT Calculations, E3S Web of Conferences 582 (2024) 02001. https://doi.org/10.1051/e3sconf/202458202001.

A. Ejjabli, M. Karouchi, H. Errahoui, A. El Haji, Y. Lachtioui, O. Bajjou, First-principles comparative analysis of the physical properties of K2AgMBr6 (M = Sb, Bi, P, In) perovskites: Promising candidates for clean energy applications, Next Materials 9 (2025) 101321. https://doi.org/10.1016/j.nxmate.2025.101321.

A. Laassouli, M. Karouchi, A. Ejjabli, A. El Haji, H. Errahoui, Y. Lachtioui, O. Bajjou, Novel Insights into the Electric Field-Driven Electronic and Optical Behavior of K2AgSbI6 via DFT, J. Electron. Mater. (2026). https://doi.org/10.1007/s11664-025-12643-7.

M. Karouchi, Y. Lachtioui, O. Bajjou, Transformation of BaTiO3 electro-optical properties through graphene oxide integration for high-performance photovoltaic applications, Mater. Sci. Energy Technol. (2025). https://doi.org/10.1016/j.mset.2025.07.003.

M. Karouchi, O. Bajjou, H. Jabraoui, A. Ejjabli, M. Archi, L. Moulaoui, K. Rahmani, Y. Lachtioui, Increasing Electro-Optical Properties of Perovskite FAPbI 3 Under the Effect of Doping by Sn, in: 2023 3rd International Conference on Innovative Research in Applied Science, Engineering and Technology (IRASET), IEEE, 2023: pp. 1–7. https://doi.org/10.1109/IRASET57153.2023.10152963.

A. Laassouli, M. Karouchi, A. Ejjabli, H. Errahoui, A. El Haji, Y. Lachtioui, O. Bajjou, Tuning optoelectronic properties in BaNaH3X (X = Ni, Pd, Pt) perovskite hydrides: a DFT-based analysis, J. Mol. Model. 32 (2026) 39. https://doi.org/10.1007/s00894-025-06624-0.

A.H. Slavney, T. Hu, A.M. Lindenberg, H.I. Karunadasa, A Bismuth-Halide Double Perovskite with Long Carrier Recombination Lifetime for Photovoltaic Applications, J. Am. Chem. Soc. 138 (2016) 2138–2141. https://doi.org/10.1021/jacs.5b13294.

Y.-Q. Zhao, B. Liu, Z.-L. Yu, D. Cao, M.-Q. Cai, Tuning Charge Carrier Types, Superior Mobility and Absorption in Lead-free Perovskite CH3NH3GeI3: Theoretical Study, Electrochim. Acta 247 (2017) 891–898. https://doi.org/10.1016/j.electacta.2017.06.154.

A. Laassouli, M. Karouchi, A. Ejjabli, H. Errahoui, A. El Haji, Y. Lachtioui, O. Bajjou, Structural, mechanical, electronic, and optoelectronic properties of wide-band-gap hydride perovskite BaNaH3Pt from hybrid density functional theory, Next Materials 11 (2026) 101803. https://doi.org/10.1016/j.nxmate.2026.101803.

H. Errahoui, M. Karouchi, A. Ejjabli, A. Elhaji, K. Rahmani, M. Harb, Y. Lachtioui, O. Bajjou, DFT study of optoelectronic properties in pristine and Ba-doped SrH2 for enhanced energy storage and photonic applications, Journal of Materials Science: Materials in Engineering (2026). https://doi.org/10.1186/s40712-026-00405-0.

A. Laassouli, M. Karouchi, A. Ejjabli, A. El Haji, H. Errahoui, K. Rahmani, Y. Lachtioui, O. Bajjou, Halide-driven tuning of structural, electronic, and optical properties in lead-free K2AgSbX6 (X = I, Br, Cl) double perovskites: a DFT study, J. Mol. Model. 32 (2026) 94. https://doi.org/10.1007/s00894-026-06669-9.

H. Errahoui, M. Karouchi, A. Bakour, A. Ejjabli, A. El Haji, A. Laassouli, Y. Lachtioui, O. Bajjou, Tailoring the optoelectronic and photocatalytic properties of MgH2 through Sr and Ca doping for sustainable energy technologies, Chemical Papers (2026). https://doi.org/10.1007/s11696-026-04727-3.

S. Sharma, J. Sharma, Y. Sharma, DFT calculations of electronic and optical properties of SrS with LDA, GGA and mGGA functionals, in: 2016: p. 020095. https://doi.org/10.1063/1.4946146.

H. Errahoui, M. Karouchi, A. Ejjabli, A. El haji, A. Laassouli, O. Ait El Alia, S. Chaji, Y. Lachtioui, O. Bajjou, Impact of Calcium Doping on the Electronic and Optical Characteristics of Strontium Hydride (SrH2): A DFT Study, Atoms 12 (2024) 55. https://doi.org/10.3390/atoms12110055.

N. Hasan, A. Kabir, Theoretical Study of the Structural, Electronic, Mechanical, and Optical of Transition Metal (Mn, Co, and Ni) Doped FrGeI3 Perovskites, n.d.

A. EL Haji, M. Karouchi, A. Ejjabli, H. Errahoui, A. Laassouli, M. Harb, Y. Lachtioui, O. Bajjou, First-principles investigation of structural, mechanical, electronic, optical, and thermodynamic properties of perovskite hydrides XRuH3 (X=Mg, Ca, Sr, Ba) for hydrogen storage, Int. J. Hydrogen Energy 223 (2026) 154379. https://doi.org/10.1016/j.ijhydene.2026.154379.

A. Laassouli, L. Moulaoui, A. Najim, H. Errahoui, K. Rahmani, Y. Lachtioui, O.B. Omar Bajjou, Phosphorus Doping Effects on the Optoelectronic Properties of K₂AgAsBr₆ Double Perovskites for Photovoltaic Applications, Solar Energy and Sustainable Development Journal (2024) 1–11. https://doi.org/10.51646/jsesd.v14iSI_MSMS2E.407.

H.J. El-Khozondar, R.J. El-Khozondar, M.M. Shabat, D.M. Schaadt, Solar cell with multilayer structure based on nanoparticles composite, Optik (Stuttg). 166 (2018) 127–131. https://doi.org/10.1016/j.ijleo.2018.04.014.

S. Munir, M.K. Butt, S.A. Aldaghfag, Misbah, M. Yaseen, Nasarullah, M. Nazar, H.H. Somaily, First-principles Calculations to Investigate Emerging Double Perovskites K2NaMoX6 (X=Cl, I) Compounds for Magnetic and Optoelectronic Applications, Physica B Condens. Matter 645 (2022) 414252. https://doi.org/10.1016/j.physb.2022.414252.

A. Ejjabli, M. Karouchi, H. Errahoui, A. Laassouli, A. El haji, Y. Lachtioui, O. Bajjou, Comparative DFT Study of K2AgSbBr6 and K2NaScBr6: Exploring the Role of BʹBʺ Cation Substitution on Material Properties, Atoms 13 (2025) 53. https://doi.org/10.3390/atoms13060053.

A. Laassouli, L. Moulaoui, A. Najim, M. Archi, M. Karouchi, K. Rahmani, Y. Lachtioui, O. Bajjou, Electronic and Optical Properties of Cl-doped CH 3 NH 3 SnI 3 Perovskite: A DFT Study, E3S Web of Conferences 601 (2025) 00013. https://doi.org/10.1051/e3sconf/202560100013.

M. Karouchi, A. Ejjabli, O. Bajjou, J. Guerroum, M. Al-Hattab, M.A. Basyooni-M. Kabatas, K. Rahmani, Y. Lachtioui, Investigating the structural, electronic, and optical properties of the novel double perovskite K2AgBiI6 using DFT, Front. Mater. 11 (2024). https://doi.org/10.3389/fmats.2024.1448400.

A. Laassouli, M. Karouchi, A. Ejjabli, Y. Lachtioui, O. Bajjou, DFT study on K2AgSbI6: Exploring the electronic, optical, and elastic properties of a double perovskite, Solid State Commun. 402 (2025) 115947. https://doi.org/10.1016/j.ssc.2025.115947.

M. Archi, O. Bajjou, k. Rahmani, B. Elhadadi, A comparative ab initio analysis of the stability, electronic, thermodynamic, mechanical, and hydrogen storage properties of SrZnH3 and SrLiH3 perovskite hydrides through DFT and AIMD Approaches, Int. J. Hydrogen Energy 105 (2025) 759–770. https://doi.org/10.1016/j.ijhydene.2025.01.312.

R. Hill, The Elastic Behaviour of a Crystalline Aggregate, Proceedings of the Physical Society. Section A 65 (1952) 349–354. https://doi.org/10.1088/0370-1298/65/5/307.

H. Errahoui, M. Karouchi, A. Ejjabli, A. Laassouli, A. EL Haji, Y. Lachtioui, O. Bajjou, Hydrogen Storage and Energy Applications of H6X2N3Na (X = K; Rb): AIMD and First-Principles Study Approach, J. Electron. Mater. (2026). https://doi.org/10.1007/s11664-026-12736-x.

M. Archi, O. Bajjou, K. Rahmani, B. Elhadadi, Investigation of structural, phonon, thermodynamic, electronic, and mechanical properties of non-toxic XZnH3 (X = Li, Na, K) perovskites for solid-state hydrogen storage: A DFT and AIMD approach, J. Energy Storage 112 (2025) 115492. https://doi.org/10.1016/j.est.2025.115492.

E. Kiely, R. Zwane, R. Fox, A.M. Reilly, S. Guerin, Density functional theory predictions of the mechanical properties of crystalline materials, CrystEngComm 23 (2021) 5697–5710. https://doi.org/10.1039/D1CE00453K.

S.A. Dar, S.A. Khandy, I. Islam, D.C. Gupta, U.K. Sakalle, V. Srivastava, K. Parrey, Temperature and pressure dependent electronic, mechanical and thermal properties of f -electron based ferromagnetic barium neptunate, Chinese Journal of Physics 55 (2017) 1769–1779. https://doi.org/10.1016/j.cjph.2017.08.002.

S.F. Pugh, XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science 45 (1954) 823–843. https://doi.org/10.1080/14786440808520496.

H. errahoui, M. karouchi, A. Ejjabli, A. Laassouli, A. El Haji, Y. Lachtioui, O. Bajjou, DFT-based investigation of Ca 2 H 3 Br and Ba 2 H 3 I: electronic, optical, and hydrogen storage properties for energy applications, Phys. Scr. (2025). https://doi.org/10.1088/1402-4896/ae2992.

W. Sailuam, I. Fongkaew, W. Busayaporn, R. Klinkla, K. Phacheerak, Influence of pressure on elasticity, mechanical properties, and Li diffusion in battery electrode material LiCoO2: First-principles calculations, Results Phys. 52 (2023) 106788. https://doi.org/10.1016/j.rinp.2023.106788.

E.F. O’Bannon, P. Söderlind, D. Sneed, M.J. Lipp, H. Cynn, J.S. Smith, C. Park, Zs. Jenei, High pressure stability of β-Zr: no evidence for isostructural phase transitions, High Press. Res. 41 (2021) 247–266. https://doi.org/10.1080/08957959.2021.1957863.

B.R. Hunde, A.D. Woldeyohannes, G.A. Workneh, Printing PEDOT:PSS optimized using Response surface method (RSM) and genetic algorithm (ga) via modified 3D printer for perovskite solar cell applications, Appl. Mater. Today 37 (2024) 102134. https://doi.org/10.1016/j.apmt.2024.102134.

H. Karwasara, K.C. Bhamu, S.G. Kang, A.K. Kushwaha, D.P. Rai, S. Sappati, J. Sahariya, A. Soni, Ab-initio investigations for structural, mechanical, optoelectronic, and thermoelectric properties of Ba2SbXO6 (X[dbnd]Nb, Ta) compounds, J. Alloys Compd. 893 (2022). https://doi.org/10.1016/j.jallcom.2021.162332.

S.A. Mir, D.C. Gupta, Structural and mechanical stabilities, electronic, magnetic and thermophysical properties of double perovskite Ba2LaNbO6: Probed by DFT computation, Int. J. Energy Res. 45 (2021) 14603–14611. https://doi.org/10.1002/er.6720.

H. Errahoui, M. Karouchi, A. Ejjabli, A. Laassouli, A. El haji, Y. Lachtioui, O. Bajjou, Photocatalytic Properties of XH2 (X = Ca, Ba, Mg, and Sr): Unlocking Potential for Sustainable Energy and Environmental Applications, Catal. Letters 155 (2025) 359. https://doi.org/10.1007/s10562-025-05193-4.

B. Ali, M.M. Saad H.‐E., M.A. Ali, A.A. Alothman, M. Mushab, F. Wadood, J. Ali, S. Hussain, Structural, elastic, mechanical, electronic, and magnetic properties of In 2 NbX 6 (X = Cl, Br) variant perovskites, Int. J. Quantum Chem. 124 (2024). https://doi.org/10.1002/qua.27294.

F. Mouhat, F.-X. Coudert, Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems, n.d.

S. Kuma, M.M. Woldemariam, Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO 3 and PbTiO 3 Using Density Functional Theory, Advances in Condensed Matter Physics 2019 (2019) 1–12. https://doi.org/10.1155/2019/3176148.

S.A. Dar, M.A. Ali, V. Srivastava, Investigation on bismuth-based oxide perovskites MBiO3 (M = Rb, Cs, Tl) for structural, electronic, mechanical and thermal properties, European Physical Journal B 93 (2020). https://doi.org/10.1140/epjb/e2020-10073-x.

M. Husain, N. Rahman, M. Amami, T. Zaman, M. Sohail, R. Khan, A.A. Khan, S.A. Shah, Saeedullah, A. Khan, A.H. Reshak, N.H. Al-Shaalan, S. Alharthi, S.A. Alharthy, M.A. Amin, V. Tirth, Predicting structural, optoelectronic and mechanical properties of germanium based AGeF3 (A = Ga and In) halides perovskites using the DFT computational approach, Opt. Quantum Electron. 55 (2023) 536. https://doi.org/10.1007/s11082-023-04796-8.

A. Ayyaz, G. Murtaza, Y. Bakkour, M. mana Al-Anazy, Impact of Halide Ion Occupancy on Thermodynamic, Mechanical, Electro-optic, and Electron Transport Characteristics of Rb2CuAsX6 (X = F, Cl, Br) Double Perovskites Using Density Functional Theory, J. Inorg. Organomet. Polym. Mater. (2024). https://doi.org/10.1007/s10904-024-03079-3.

R. Gaillac, P. Pullumbi, F.-X. Coudert, ELATE: an open-source online application for analysis and visualization of elastic tensors, Journal of Physics: Condensed Matter 28 (2016) 275201. https://doi.org/10.1088/0953-8984/28/27/275201.

P.-K. Kung, M.-H. Li, P.-Y. Lin, J.-Y. Jhang, M. Pantaler, D.C. Lupascu, G. Grancini, P. Chen, Lead‐Free Double Perovskites for Perovskite Solar Cells, Solar RRL 4 (2020). https://doi.org/10.1002/solr.201900306.

F. Ji, G. Boschloo, F. Wang, F. Gao, Challenges and Progress in Lead‐Free Halide Double Perovskite Solar Cells, Solar RRL 7 (2023). https://doi.org/10.1002/solr.202201112.

P. Srivastava, Sadanand, S. Rai, P. Lohia, D.K. Dwivedi, H. Qasem, A. Umar, S. Akbar, H. Algadi, S. Baskoutas, Theoretical study of perovskite solar cell for enhancement of device performance using SCAPS-1D, Phys. Scr. 97 (2022) 125004. https://doi.org/10.1088/1402-4896/ac9dc5.

M. Vagadia, A. Ravalia, P.S. Solanki, P. Pandey, K. Asokan, D.G. Kuberkar, Electrical properties of BaTiO3 based - MFIS heterostructure: Role of semiconductor channel carrier concentration, AIP Adv. 4 (2014). https://doi.org/10.1063/1.4880496.

N.H. Yusoff, R.A.M. Osman, M.S. Idris, K.N.D.K. Muhsen, N.I.M. Nor, Dielectric and structural analysis of hexagonal and tetragonal phase BaTiO3, in: AIP Conf. Proc., American Institute of Physics Inc., 2020. https://doi.org/10.1063/1.5142130.

Electrical properties of BaTiO3 based – MFIS heterostructure: Role of semiconductor channel carrier concentration, (n.d.).

Md.A.F. Siddique, A.S.Md. Sayem Rahman, The SCAPS-1D simulation of non-toxic KGeCl3 perovskite from DFT derived properties, Materials Science and Engineering: B 303 (2024) 117268. https://doi.org/10.1016/j.mseb.2024.117268.