Novel Ti-doped Rb2BI6 (B = Zr or Hf) double perovskites for photovoltaic and photocatalytic applications: A first-principles study
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OpenAlex topics: Perovskite Materials and Applications · Inorganic Chemistry and Materials · Thermal Expansion and Ionic Conductivity
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References (74)
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1. Computational insight into the fundamental physical properties of ternary ABCl3chloroperovskites compounds using the DFT approach10.1088/1402-4896/acf695 ↗
2. Probing the physical properties of M2LiCeF6 (M= Rb and Cs) double perovskite compounds for prospective high-energy applications employing the DFT framework10.1039/D3RA01451G ↗
3. Examining computationally the structural, elastic, optical, and electronic properties of CaQCl3 (Q= Li and K) chloroperovskites using DFT framework10.1039/D2RA05602J ↗
4. Insight into the Structural, Electronic, Elastic, Optical, and Magnetic Properties of Cubic Fluoroperovskites ABF3 (A= Tl, B= Nb, V) Compounds: Probed by DFT10.3390/ma15165684 ↗
5. Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl3 and InBeCl3: a DFT study10.1039/D2RA00943A ↗
6. Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl3 (R= Be and Mg) halide perovskites: a DFT study
7. Computational study of the physical characteristics of Si-based oxide perovskites for energy generation using DFT10.1039/D3MA00537B ↗
8. Computational analysis of Structural, Elastic, and Optoelectronic properties of Silicon-based XSiO3 (X= Sc and Y) oxide Perovskite compounds employing the Density Functional Theory Approach10.1007/s12633-024-02898-w ↗
9. Unveiling physical properties of LaMnSb and LuMnSb half-Heusler compounds for green energy applications: A DFT exploration10.1016/j.jre.2024.12.026 ↗
10. First-principles calculations to investigate magnetic, electronic, and thermoelectric response of europium-based half metallic ternary Zintl compounds EuMg2X2 (X= Sb and Bi)10.1016/j.jpcs.2024.112519 ↗
11. Investigation of the structural, electronic, magnetic, mechanical, and optical properties of calcium-based CaJO3 (J= Mn, Ru) perovskites: A first-principle computations10.1007/s11696-024-03675-0 ↗
12. A DFT Approach to Insight on the structural, optoelectronic and thermoelectric properties of cubic perovskites YXO3 (X= Ga, In) for renewable energy applications10.1007/s10904-024-03362-3 ↗
13. DFT insights on the future prospects of Ba2PrXO6 (X= Ir, Pt) double perovskites for high-energy applications10.1007/s10904-024-03363-2 ↗
14. Exploring novel Ba2MBiO6 (M= Sm, Tb) oxide double perovskites employing DFT10.1007/s10904-024-03242-w ↗
15. The lead-free double perovskites X2CuBiF6 (X= Na, Cs): A promising class of materials for optoelectronic applications10.1016/j.inoche.2024.112424 ↗
16. Halide double-perovskite semiconductors beyond photovoltaics10.1021/acsenergylett.2c00811 ↗
17. Exploring the lead-free halide Cs2MGaBr6 (M= Li, Na) double perovskites for sustainable energy applications10.1038/s41598-024-54386-1 ↗
18. Two-dimensional halide perovskites: synthesis, optoelectronic properties, stability, and applications10.1039/D1NR02769G ↗
19. Recent developments of lead-free halide double perovskites: a new superstar in the optoelectronic field10.1039/D2MA00071G ↗
20. Organic–inorganic halide perovskite based solar cells–revolutionary progress in photovoltaics10.1039/C4QI00163J ↗
21. Lead-free perovskite solar cells enabled by hetero-valent substitutes10.1039/D0EE01153C ↗
22. Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X =Cl, Br, I): a first principles study10.1038/s41598-021-86145-x ↗
23. A theoretical investigation of the lead-free double perovskites halides Rb2XCl6 (X= Se, Ti) for optoelectronic and thermoelectric applications10.1002/jcc.27119 ↗
24. Computational study of physical properties of double perovskite Cs2SnX6 (X= Cl, Br, I) compounds for their potential applications in photovoltaic and photocatalytic10.1016/j.mseb.2024.117437 ↗
25. First-principles study of halide double perovskite Cs2SnX6 (X= Cl, Br, I) for solar cell applications
26. Structure analysis and luminescence properties of red-emitting iodide scintillators with potassium-hexachloroplatinate (IV) type structure
27. Optoelectronic property tuning of A2BX6 (A =In, Tl; B = Pd, Pt; X = Cl, Br, I): A first-principles study10.1016/j.cplett.2023.140678 ↗
28. The vacancy-ordered halide double perovskite Cs2B1− xTixI6 (B= Zr, Hf) for photovoltaic and photocatalytic hydrogen production by splitting water applications: First-principal calculations10.1016/j.inoche.2024.113260 ↗
29. Investigation of Vacancy-Ordered Double Perovskite Halides A2Sn1-xTixY6 (A= K, Rb, Cs; Y= Cl, Br, I): Promising Materials for Photovoltaic Application10.3390/nano13202744 ↗
30. Titanium-Based Vacancy-Ordered Double Halide Family in Perovskite Solar Cells
31. WIEN2k: An APW+lo program for calculating the properties of solids10.1063/1.5143061 ↗
32. Density-functional theory of the energy gap10.1103/PhysRevLett.51.1888 ↗
33. A theoretical study of electronic, magnetic, magnetocaloric and thermoelectric of perovskite LaCoO3 compound with high spin10.1080/01411594.2024.2348686 ↗
34. DFT and Monte Carlo investigations of electronic structure, magnetic, magnetocaloric, and thermoelectric properties of the perovskite SrXO3 (X= Mn and Fe) compound10.1142/S0217984924501707 ↗
35. Engineering the optoelectronic and thermoelectric properties of Cs2BiAgY6 (Y= Br or Cl) double perovskites through doping with Iodine: A DFT study10.1016/j.jpcs.2024.112229 ↗
36. A first-principle investigation of the effect of S, Se, and Te impurities on the optical and thermoelectric properties of LaAlO3 and KNbO3 compounds for photovoltaic applications10.1007/s11082-024-07414-3 ↗
37. Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems10.1103/PhysRevB.77.195445 ↗
38. Improving the transferability of density functional theory predictions through correlation analysis: Structural and energetic properties of Ni X alloys (X= C, Si, Ge, and Sn)10.1103/PhysRevB.105.085127 ↗
39. Performance of the modified Becke-Johnson potential for semiconductors10.1103/PhysRevB.86.195106 ↗
40. Effects of electron-correlation, spin-orbit coupling, and modified Becke Johnson potential in double perovskites SrLaBB’O6 (B = Ni, Fe; B’ = Os, Ru)10.1016/j.commatsci.2019.109168 ↗
41. Importance of spin-orbit coupling on photovoltaic properties of Pb-free vacancy ordered double perovskites halides X2TeY6 (X = Cs, Rb, and Y = I, Br, Cl): first-principles calculations10.1002/er.7631 ↗
42. A new lead free double perovskites K2Ti (Cl/Br)6; a promising materials for optoelectronic and transport properties; probed by DFT10.1016/j.matchemphys.2021.124435 ↗
43. First-principles study of lead-free double perovskites Rb2TeX6 (X = Cl, Br, and I) for solar cells and renewable energy10.1016/j.mseb.2021.115064 ↗
44. Chalcogens' impurities and a single F-center in perovskite SrHfO3 compound: Ab initio calculations10.1016/j.mssp.2021.106271 ↗
45. Defective perovskites Cs2SeCl6 and Cs2TeCl6 as novel high temperature potential thermoelectric materials10.1016/j.mssp.2021.105728 ↗
46. Optoelectronic and transport properties of Rb/Cs2TeI6 defective perovskites for green energy applications10.1002/er.6378 ↗
47. Ab-initio study of the structural, electronic, optical, and thermoelectric properties of chalcogenide-doped Sr2UZnO610.1016/j.ssc.2025.116024 ↗
48. A DFT study of the structural, optoelectronic, elastic, and thermodynamic properties of the tetragonal monochalcogenideInTe10.1007/s11082-024-07270-1 ↗
49. The elastic behaviour of a crystalline aggregate10.1088/0370-1298/65/5/307 ↗
50. Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizit¨ atsbedingungf¨urEinkristalle ZAMM10.1002/zamm.19290090104 ↗
51. Lehrbuch der kristallphysik:(mitausschluss der kristalloptik)
52. Ostoja-Starzewski Universal elastic anisotropy index10.1103/PhysRevLett.101.055504 ↗
53. Edrees · Obeid First-principle analysis of the structural, me chanical, optical and electronic properties of wollastonite monoclinic polymorph Com putational Condensed Matter · 2018 · 14 · 20
54. The new eco-friendly lead-free zirconate perovskites doped with chalcogens for solar cells: Ab initio calculations10.1016/j.optmat.2020.110442 ↗
55. Effects of oxygen group elements on thermodynamic stability, electronic structures and optical properties of the pure and pressed BaTiO3 perovskite10.1016/j.cocom.2022.e00728 ↗
56. Electronic, optical, and thermoelectric properties of perovskites BaTiO3 compound under the effect of compressive strain10.1016/j.chemphys.2021.111105 ↗
57. Theoritical investigations of electronic structure and optical properties of S, Se or Te doped perovskite ATiO3 (A = Ca, Ba, and Sr) materials for eco-friendly solar cells10.1016/j.spmi.2021.107124 ↗
58. DFT investigation of the structural, optoelectronic, thermoelectric, and thermodynamic properties of metal phosphides MP2 (M= Co, Rh, and Ir)
59. The effect of chalcogens-doped with dilation strain on the electronic, optic, and thermoelectric properties of BaSnO3 perovskite10.1007/s43207-022-00212-1 ↗
60. Earth-Abundant Nontoxic ternary calcium nitrides inverse perovskites for single-junction solar cells; ab-initio simulations10.1016/j.mssp.2022.106959 ↗
61. Computational screening of Cs based vacancy-ordered double perovskites for solar cell and photocatalysis applications
62. Nurul Islam and JibanPodder, Indirect to direct band gap transition through order to disorder transformation of Cs2AgBiBr6 via creating antisite defects for optoelectronic and photovoltaic applications10.1039/D1RA06308A ↗
63. Thermoelectric Properties of SrTi1−xZrxO3 Alloys: a First-Principle Study10.1007/s10948-021-05935-6 ↗
64. Ab initio calculations on electronic, optical, and thermoelectric properties of (Si, Pb) (co)-doped ZnS for solar cell device applications10.1016/j.jpcs.2019.03.030 ↗
65. Hydrogen production from water: past and present10.1016/j.coche.2020.05.009 ↗
66. DFT study of Se/Mn and Te/Mn codoped SrTiO3 for visible light-driven photocatalytic hydrogen production10.1016/j.optmat.2022.112431 ↗
67. Chalcogens doped BaTiO3 for visible light photocatalytic hydrogen production from water splitting10.1016/j.saa.2018.09.048 ↗
68. Perovskite oxide-based photocatalysts for solar-driven hydrogen production: Progress and perspectives10.1016/j.solener.2020.09.078 ↗
69. Calcium hafnate perovskite from an insulator to a semiconductor for photovoltaic and photocatalytic hydrogen production from water splitting applications
70. First-principles calculations to investigate photovoltaic, photocatalytic, and spintronic properties of Fe-doped and alloyed MgSiO3 perovskite10.1016/j.jpcs.2025.112773 ↗
71. The application of perovskite materials in solar water splitting
72. An oxygen vacancy defect and chalcogens impurities in earth-abundant lead-free calcium zirconate perovskite for non-toxic solar cells: First-principles calculations
73. Multi-functional lead-free Ba2XSbO6 (X= Al, Ga) double perovskites with direct bandgaps for photocatalytic and thermoelectric applications: A first principles study
74. Absolute electronegativity and hardness: application to inorganic chemistry10.1021/ic00277a030 ↗