Systematic computational investigation of pressure-driven innovations in the physical characteristics of LaGaO3 perovskite oxide for next-generation solar cells: a DFT and SCAPS-1D study
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Perovskite Materials and Applications · Magnetic and transport properties of perovskites and related materials · Electronic and Structural Properties of Oxides
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (94)
Show source-provided references
1. Woodward PM (1997) Octahedral tilting in perovskites. I. Geometrical considerations. Acta Crystallogr Sect B Struct Sci 53:32–4310.1107/S0108768196010713 ↗
2. Marezio M, Remeika J, Dernier P (1970) The crystal chemistry of the rare earth orthoferrites. Struct Sci 26:2008–2022
3. Itoh M, Hinatsu Y (1998) Crystal structures and magnetic properties of Ba1−ySryPrO3 (0≤ y≤ 1.0). J Alloys Compd 264:119–12410.1016/S0925-8388(97)00241-7 ↗
4. Wolfram T, Ellialtioglu S (2006) Electronic and optical properties of d-band perovskites. Cambridge University Press, England10.1017/CBO9780511541292 ↗
5. Thoutam LR, Tayal S, Ajayan J (2022) Emerging materials: design, characterization and applications 978–981–19–1312–9, VI, 47210.1007/978-981-19-1312-9 ↗
6. Thoutam LR, Ajayan J, Nirmal D (2023) Energy harvesting and storage devices: sustainable materials and methods. CRC Press, Boca Raton10.1201/9781003340539 ↗
7. Busico V, Carfagna C, Salerno V, Vacatello M, Fittipaldi F (1980) The layer perovskites as thermal energy storage systems. Sol Energy 24:575–57910.1016/0038-092X(80)90356-4 ↗
8. Liu C, Li F, Ma LP, Cheng HM (2010) Advanced materials for energy storage. Adv Mater 22:E28–E62
9. Müller K, Von Waldkirch T, Berlinger W, Faughnan B (1971) Photochromic Fe5+ (3d3) in SrTiO3 evidence from paramagnetic resonance. Solid State Commun 9:1097–110110.1016/0038-1098(71)90470-4 ↗
10. Kamimura S, Yamada H, Xu C-N (2013) Purple photochromism in Sr2SnO4: Eu3+ with layered perovskite-related structure. Appl Phys Lett. https://doi.org/10.1063/1.478875210.1063/1.4788752 ↗
11. Granqvist CG (2000) Electrochromic tungsten oxide films: review of progress 1993–1998. Sol Energy Mater Sol Cells 60:201–26210.1016/S0927-0248(99)00088-4 ↗
12. Rao M (2013) Structure and properties of WO3 thin films for electrochromic device application. J Non-Oxide Glasses 5:1–8
13. Hill NA, ACS Publications (2000) Why are there so few magnetic ferroelectrics? J Phys Chem B 104:6694–670910.1021/jp000114x ↗
14. Dawber M, Rabe K, Scott J (2005) Physics of thin-film ferroelectric oxides. Rev Mod Phys 77:1083–113010.1103/RevModPhys.77.1083 ↗
15. Bai B, Bai F, Li X, Nie Q, Jia X, Wu H (2022) The remediation efficiency of heavy metal pollutants in water by industrial red mud particle waste. Environ Technol Innov 28:102944
16. Chandler CD, Roger C, Hampden-Smith MJ (1993) Chemical aspects of solution routes to perovskite-phase mixed-metal oxides from metal-organic precursors. Chem Rev 93:1205–124110.1021/cr00019a015 ↗
17. Sato S, Takahashi R, Kobune M, Gotoh H (2009) Basic properties of rare earth oxides. Appl Catal A Gen 356:57–6310.1016/j.apcata.2008.12.019 ↗
18. Yao Y-FY (1975) The oxidation of hydrocarbons and CO over metal oxides: IV. perovskite-type oxides. J Catal 36:266–27510.1016/0021-9517(75)90036-6 ↗
19. Pirogova G, Korosteleva R, Panich N, Lagutina T, Voronin YV (1994) Catalytic oxidation of CO, hydrocarbons, and ethyl acetate over perovskite-type complex oxides. Russ Chem Bull 43:551–55410.1007/BF00699821 ↗
20. Harada T, Teraoka Y, Kagawa S (1997) Perovskite-type oxides as catalysts for selective reduction of nitric oxide by ethylene. Appl Surf Sci 121:505–50810.1016/S0169-4332(97)00354-1 ↗
21. Hansen KK (2010) Electrochemical reduction of nitrous oxide on La1−xSrxFeO3 perovskites. Mater Res Bull 45:1334–133710.1016/j.materresbull.2010.05.009 ↗
22. Mavroides J, Kafalas J, Kolesar D (1976) Photoelectrolysis of water in cells with SrTiO3 anodes. Appl Phys Lett 28:241–24310.1063/1.88723 ↗
23. Shi J, Guo L (2012) ABO3-based photocatalysts for water splitting. Prog Nat Sci Mater Int 22:592–61510.1016/j.pnsc.2012.12.002 ↗
24. Yildiz B, Myers DJ, Carter JD, Chang KC, You H (2007) In situ x-ray and electrochemical studies of solid oxide fuel cell/electrolyzer oxygen electrodes. Adv Solid Oxide Fuel Cells III:153–164
25. Nieminen M, Lehto S, Niinistö L (2001) Atomic layer epitaxy growth of LaGaO3 thin films. J Mater Chem 11:3148–315310.1039/b105978p ↗
26. Boysen H, Lerch M, Gilles R, Krimmer B, Többens D (2002) Structure and ionic conductivity in doped LaGaO3. Appl Phys A Mater Sci Process 74:s966–s96810.1007/s003390101168 ↗
27. He H, Huang X, Chen L (2000) Sr-doped LaInO3 and its possible application in a single layer SOFC. Solid State Ionics 130:183–19310.1016/S0167-2738(00)00666-4 ↗
28. Ishihara T, Matsuda H, Takita Y (1994) Doped LaGaO3 perovskite type oxide as a new oxide ionic conductor. J Am Chem Soc 116:3801–380310.1021/ja00088a016 ↗
29. Taha EO, Alyousef HA, Dorgham A, Hemeda O, Zakaly HM, Noga P, Abdelhamied M, Atta M (2023) Electron beam irradiation and carbon nanotubes influence on PVDF-PZT composites for energy harvesting and storage applications: changes in dynamic-mechanical and dielectric properties. Inorg Chem Commun 151:110624
30. Atta M, Ahmed R, Abd S, El-Bayoumi A (2022) Radiation induced effect on structural and dielectric properties of polyaniline incorporation into polyvinylidene fluoride/barium titanate ternary composites. Synth Met 290:11715410.1016/j.synthmet.2022.117154 ↗
31. Sahoo S, Mahapatra PK, Choudhary RNP, Nandagoswami M, Kumar A (2016) Structural, electrical and magnetic characteristics of improper multiferroic: GdFeO3. Mater Res Express 3:065017
32. Khan H, Ahmed J, Lofland SE, Ramanujachary KV, Ahmad T (2023) Synergistic effect of multiferroicity in GdFeO3 nanoparticles for significant hydrogen production through photo/electrocatalysis. Mater Today Chem 33:101713
33. Li Y, Huang Y, Liu X, Wang Y, Yuan L (2024) Density functional theory study on the formation mechanism and electrical properties of two-dimensional electron gas in biaxial-strained LaGaO3/BaSnO3 heterostructure. Sci Rep 14:1025910.1038/s41598-024-60893-y ↗
34. Li X, Xie W, Yan Y, Qi G, Cao Y, Lai MY, Tiu ZC (2025) Sm3+ single-doped LaGaO3 perovskite phosphor with color-tunable luminescence for multimodal applications. Opt Laser Technol 184:112438
35. Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MI, Refson K, Payne MC (2005) First principles methods using CASTEP. Zeitschrift für kristallographie-crystalline Mater 220:567–57010.1524/zkri.220.5.567.65075 ↗
36. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:386510.1103/PhysRevLett.77.3865 ↗
37. Payne MC, Teter MP, Allan DC, Arias TA, Joannopoulos AJ (1992) Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev Mod Phys 64(4):104510.1103/RevModPhys.64.1045 ↗
38. Malik NH, Mirza SH, Azam S, Nasir MF, Jawad M, Al-Enizi AM, Parveen A (2025) Tuning the essential physical properties of thermodynamically stable LaAlO3 perovskite: a first principles quantum analysis for the developments in optoelectronic devices. Opt Laser Technol 182:11219410.1016/j.optlastec.2024.112194 ↗
39. Gul A, Mirza SH, Samhi MA, Bano N, Zulfiqar M, Parveen A (2024) Unlocking the secrets of thermodynamically stable La2Sn2O7 pyrochlore oxide for photovoltaic applications by studying its physical properties under the effect of hydrostatic pressure variation: a first principles approach. J Inorg Organomet Polym Mater. https://doi.org/10.1007/s10904-024-03501-w10.1007/s10904-024-03501-w ↗
40. Jawad M, Rahman AU, Mirza SH, Azam S, Khalifa ME, El-Bahy SM (2024) From wide band gap semiconductor to visible light responsive material: the role of Li in K2PdO2. Chem Phys 585:11236710.1016/j.chemphys.2024.112367 ↗
41. Lucovsky G, Whitten J, Zhang Y (2002) A molecular orbital model for the electronic structure of transition metal atoms in silicate and aluminate alloys. Solid-State Electron 46:1687–169710.1016/S0038-1101(02)00160-0 ↗
42. Sato K, Hirata K, Singh S, Kuga K, Ogawa F, Matsunami M, Takeuchi T (2022) Electronic structure of silver chalcogenides investigated by hard X-ray photoemission spectroscopy and density functional theory calculations. J Appl Phys 132:045104
43. Kumar A, Singh S, Patel A, Asokan K, Kanjilal D (2021) Thermoelectric properties of GaN with carrier concentration modulation: an experimental and theoretical investigation. Phys Chem Chem Phys 23:1601–160910.1039/D0CP03950K ↗
44. Singh S, Kumar D, Pandey SK (2017) An important role of temperature dependent scattering time in understanding the high temperature thermoelectric behavior of strongly correlated system: La0.75Ba0.25CoO3. J Phys Condens Matter 29:105601
45. Singh S, Kumar D, Pandey SK (2017) Experimental and theoretical investigations of thermoelectric properties of La0.82Ba0.18CoO3 compound in high temperature region. Phys Lett A 381:3101–310610.1016/j.physleta.2017.07.034 ↗
46. Singh S, Maurya R, Pandey SK (2016) Investigation of thermoelectric properties of ZnV2O4 compound at high temperatures. J Phys D Appl Phys 49:425601
47. Singh S, Pandey SK (2016) The importance of temperature dependent energy gap in the understanding of high temperature thermoelectric properties. Mater Res Express 3:105501
48. Singh S, Pandey SK (2017) Understanding the thermoelectric properties of LaCoO3 compound. Philos Mag 97:451–46310.1080/14786435.2016.1263404 ↗
49. Mirza SH, Azam S, Abbas Z, Muhammad S (2023) Enlightening the impact of TM doping on structural, electronic and magnetic properties of ceria for ReRAM applications: a GGA+U study. Chem Pap 77:5481–549410.1007/s11696-023-02879-0 ↗
50. Samhi MA, Mirza SH, Amjad R, Iqbal S, Tariq L, Al-Enizi AM, Parveen A (2025) Enlightening the effect of hydrostatic pressure variation on physical properties of thermodynamically stable pyrochlore oxide La2Hf2O7 for photovoltaic advancement and low-cost energy applications: a first principles calculations. Physica B 700:41690010.1016/j.physb.2025.416900 ↗
51. Tariq L, Mirza SH, Samhi MA, Jawad M, Bano N, Zulfiqar M, Parveen A (2025) Enlightening the hydrostatic pressure variation effect on physical properties of mechanically stable La2Ge2O7 pyrochlore oxide: insights from first principles for solar cell advancement. Physica B 697:41669810.1016/j.physb.2024.416698 ↗
52. Feng G, Jiang W, Chen Y, Zeng R (2011) A novel red phosphor NaLa4(SiO4)3F:Eu3+. Mater Lett 65:110–11210.1016/j.matlet.2010.09.014 ↗
53. Mirza SH, Ali A, Bano N, Zulfiqar M, Hassan RU, Shaikh SF, Hussain S (2024) A theoretical analysis of the effect of hydrostatic pressure on cerium oxide for renewable energy applications. Inorg Chem Commun 169:11298210.1016/j.inoche.2024.112982 ↗
54. Feng G, Jiang WH, Liu JM (2019) Luminescent properties of a novel reddish-orange phosphor Eu-activated KLaSiO4. Mater Sci-Poland 37:296–30010.2478/msp-2019-0016 ↗
55. Feng G, Jiang W, Liu J, Li C, Zhang Q (2018) Luminescent properties of novel red-emitting M7Sn(PO4)6:Eu3+(M=Sr, Ba) for light-emitting diodes. Luminescence 33:455–46010.1002/bio.3459 ↗
56. Malik NH, Mirza SH, Azam S, Nasir MF, Jawad M, Bano N, Zulfiqar M (2024) Exploring the impact of hydrostatic pressure on the essential physical properties of BaTiO3 perovskite: a first principles quantum investigation and prospects for optoelectronic and thermoelectric applications. Physica B 694:41643010.1016/j.physb.2024.416430 ↗
57. Samhi MA, Mirza SH, Al-Enizi AM, Parveen A (2025) A first-principles study of pressure-induced changes in the physical properties and hydrogen storage capacities of alkali beryllium hydrides ABeH3 (A= Na, K) for green energy applications. Int J Hydrogen Energy 116:627–64610.1016/j.ijhydene.2025.03.144 ↗
58. Born M, Huang K (1996) Dynamical theory of crystal lattices. Oxford University Press, UK10.1093/oso/9780192670083.001.0001 ↗
59. Mirza SH, Azam S, Jawad M, ur Rahman A, Ali A, Rahman AU, Mahmoud M, El Azab IH (2024) First principle investigation of structural, optoelectronic and thermoelectric properties of lead-free Cs2AgAuX6 (X= Br, I) for energy harvesting applications. Physica B Condensed Matter 691:41635610.1016/j.physb.2024.416356 ↗
60. Tasnádi F, Odén M, Abrikosov IA (2012) Ab initio elastic tensor of cubic Ti0.5Al0.5N alloys: dependence of elastic constants on size and shape of the supercell model and their convergence. Phys Rev B 85:14411210.1103/PhysRevB.85.144112 ↗
61. Wang H, Dong F, Wang H, Zhao B, Wang Y, Tan W (2024) Magnetic properties, critical behavior, and magnetocaloric effect of Nd1−xSrxMnO3 (0.2≤ x≤ 0.5): the role of Sr doping concentration. J Appl Phys 136:093902
62. Bai B, Xu T, Nie Q, Li P (2020) Temperature-driven migration of heavy metal Pb2+ along with moisture movement in unsaturated soils. Int J Heat Mass Transf 153:119573
63. Feng G, Jiang W, Liu J, Li C, Zhang Q (2018) Synthesis and luminescent properties of novel red-emitting M7Sn(PO4)6:Eu3+(M=Sr, Ba) phosphors. Process Appl Ceram 12:8–1210.2298/PAC1801008F ↗
64. Miao N, Sa B, Zhou J, Sun Z (2011) Theoretical investigation on the transition-metal borides with Ta3B4-type structure: a class of hard and refractory materials. Comput Mater Sci 50:1559–156610.1016/j.commatsci.2010.12.015 ↗
65. Yang K, Li C, Zhu Q, Wang H, Qi J (2025) Rich oxygen vacancies in bimetallic MnCo2O4.5 spheres for enhancing lean methane catalytic oxidation. Nanomaterials 15:524
66. Feng G, Jiang W, Liu J, Li C, Zhang Q, Miao L, Wu Q (2018) Synthesis and luminescence properties of Al2O3@YAG:Ce core–shell yellow phosphor for white LED application. Ceram Int 44:8435–843910.1016/j.ceramint.2018.02.038 ↗
67. Wort CJH (2016) Applications for superhard and ultra-hard materials. Microstructure-property correlations for hard, superhard, and ultrahard materials. Springer International Publishing, Cham, pp 25–74
68. Luan X, Qin H, Liu F, Dai Z, Yi Y, Li Q (2018) The mechanical properties and elastic anisotropies of cubic Ni3Al from first principles calculations. Crystals 8:30710.3390/cryst8080307 ↗
69. Qiu S, Wu H, Yan H, Li X, Zhou X, Qiu T (2021) Theoretical investigation of hydrated [Lu(OH)2]+ adsorption on kaolinite (0 0 1) surface with DFT calculations. Appl Surf Sci 565:150473
70. Zhu L, Song Y, Chen H, Wang M, Liu Z, Wei X, Ai T (2025) Optimization of power generation and sewage treatment in stacked pulsating gas-liquid-solid circulating fluidized bed microbial fuel cell using response surface methodology. Int J Hydrogen Energy 101:161–17210.1016/j.ijhydene.2024.12.397 ↗
71. Niu S, Liu X, Wang C, Mu W, Xu W, Wang Q (2025) Breaking the trade-off between complexity and absorbing performance in metamaterials through intelligent design. Small. https://doi.org/10.1002/smll.20250282810.1002/smll.202502828 ↗
72. Bai B, Chen J, Bai F, Nie Q, Jia X (2024) Corrosion effect of acid/alkali on cementitious red mud-fly ash materials containing heavy metal residues. Environ Technol Innov 33:103485
73. Shi X, Ren Z, Niu S, Wang C, Liu X, Wang K, Wang Q (2025) Highly efficient ultra-thin solar selective absorber based on self-assembled tangent nano-ball-cap arrays. Chem Eng J 505:159459
74. Bai B, Wu H, Nie Q, Liu J, Jia X (2025) Granular thermodynamic migration model suitable for high-alkalinity red mud filtrates and test verification. Int J Numer Anal Methods Geomech 49:1530–154310.1002/nag.3946 ↗
75. Mirza SH, Abbas Z, Parveen A, Shaikh SF (2024) First-principles quantum analysis of structural, optoelectronic, and thermophysical properties of Co/Ni doped ceria Ce1−xTmxO2 (Tm= Co, Ni) for solar cell applications. Phys Scr 99:095903
76. Iqbal S, Mirza SH, Samhi MA, Bano N, Zulfiqar M, Tariq L (2025) Exploring the role of hydrostatic pressure variation in tailoring essential physical properties of thermodynamically stable La2Zr2O7 pyrochlore oxide for high-performance photovoltaics: a first principles calculations. Comput Theor Chem 1248:11522110.1016/j.comptc.2025.115221 ↗
77. Quang DA, Toan TTT, Tung TQ, Hoa TT, Mau TX, Khieu DQ (2018) Synthesis of CeO2/TiO2 nanotubes and heterogeneous photocatalytic degradation of methylene blue. J Environ Chem Eng 6:5999–601110.1016/j.jece.2018.09.022 ↗
78. Hossain MK, Rubel MHK, Toki GI, Alam I, Rahman MF, Bencherif H (2022) Effect of various electron and hole transport layers on the performance of CsPbI3-based perovskite solar cells: a numerical investigation in DFT, SCAPS-1D, and wxAMPS frameworks. ACS Omega 7:43210–4323010.1021/acsomega.2c05912 ↗
79. Hossain MK, Rubel MHK, Toki GI, Alam I, Rahman MF, Bencherif H (2022) Effect of various electron and hole transport layers on the performance of CsPbI3-based perovskite solar cells: a numerical investigation in DFT, SCAPS-1D, and wxAMPS frameworks. ACS Omega 7(47):43210–4323010.1021/acsomega.2c05912 ↗
80. Burgelman M, Nollet P, Degrave S (2000) Modelling polycrystalline semiconductor solar cells. Thin Solid Films 361:527–53210.1016/S0040-6090(99)00825-1 ↗
81. Muzammil M, Naam KN, Fareed M, Hussain MS, Zulfiqar M (2024) Boosting the performance of PBDB-T/ITIC based organic solar cell: a theoretical analysis utilizing SCAPS-1D. Chem Phys Impact 8:10040710.1016/j.chphi.2023.100407 ↗
82. Alali AS, Oduncuoglu M, Al-Dmour H, Ahmed AS (2025) Optimization of organic photodetectors using SCAPS-1D simulation: enhancing performance of PBDB-T-2F based devices through layer configuration and doping adjustments. East Eur J Phys 1:151–15910.26565/2312-4334-2025-1-14 ↗
83. Mirza SH, Malik NH, Yousuf MW, Knani S, Parveen A (2025) Investigating the effect of hydrostatic pressure on the essential physical properties of cubic SrTiO3 perovskite for cost-effective energy solutions and solar cell advancement: a density functional theory and SCAPS-1D study. Energy Technol. https://doi.org/10.1002/ente.20250006110.1002/ente.202500061 ↗
84. Ahmad W, Noman M, Tariq Jan S, Khan AD (2023) Performance analysis and optimization of inverted inorganic CsGeI3 perovskite cells with carbon/copper charge transport materials using SCAPS-1D. R Soc Open Sci 10:221127
85. Ravishankar S, Aranda C, Boix PP, Anta JA, Bisquert J, Garcia-Belmonte G (2018) Effects of frequency dependence of the external quantum efficiency of perovskite solar cells. J Phys Chem Lett 9:3099–310410.1021/acs.jpclett.8b01245 ↗
86. Bhattarai S, Borah D, Rout J, Pandey R, Madan J, Hossain I, Handique P, Ansari MZ, Hossain MK, Rahman MF (2023) Designing an efficient lead-free perovskite solar cell with green-synthesized CuCrO2 and CeO2 as carrier transport materials. RSC Adv 13:34693–3470210.1039/D3RA06722J ↗
87. Datta S, Hossain MM, Nuzhat S, Debnath A, Huq H (2022) Performance study of an optimized lead-free Cs3Sb2I9-based perovskite solar cell using SCAPS-1D. presented at the 2022 IEEE green technologies conference (GreenTech), 80–8510.1109/GreenTech52845.2022.9772038 ↗
88. Salah MM, Abouelatta M, Shaker A, Hassan KM, Saeed A (2019) A comprehensive simulation study of hybrid halide perovskite solar cell with copper oxide as HTM. Semicond Sci Technol 34:11500910.1088/1361-6641/ab22e1 ↗
89. Mohandes A, Moradi M, Nadgaran H (2021) Numerical simulation of inorganic Cs2AgBiBr6 as a lead-free perovskite using device simulation SCAPS-1D. Opt Quant Electron 53:1–2210.1007/s11082-021-02959-z ↗
90. Shirazi M (2025) Optimizing key parameters to enhance the performance of lead-free perovskite solar cells with a Cs2AgBiCl6 absorber layer using SCAPS-1D simulation. J Optics. https://doi.org/10.1007/s12596-025-02557-210.1007/s12596-025-02557-2 ↗
91. Chen Q, Ni Y, Dou X, Yoshinori Y (2022) The effect of energy level of transport layer on the performance of ambient air prepared perovskite solar cell: a SCAPS-1D simulation study. Crystals 12:6810.3390/cryst12010068 ↗
92. Karmaker H, Siddique A, Das BK (2023) Numerical investigation of lead free Cs2TiBr6 based perovskite solar cell with optimal selection of electron and hole transport layer through SCAPS-1D simulation. Results Opt 13:10057110.1016/j.rio.2023.100571 ↗
93. Raoui Y, Ez-Zahraouy H, Tahiri N, El Bounagui O, Ahmad S, Kazim S (2019) Performance analysis of MAPbI3 based perovskite solar cells employing diverse charge selective contacts: simulation study. Sol Energy 193:948–99510.1016/j.solener.2019.10.009 ↗
94. Hosseini S, Delibaş N, Bahramgour M, Mashayekh AT, Niaie A (2021) Performance comparison of different hole transport layer configurations in a perovskite-based solar cell using SCAPS-1D simulation. Avrupa Bilim ve Teknoloji Dergisi 31:121–126