Theoretical investigation of the role of halide alloys in the optoelectronic and stability properties of perovskites: The example of Cs 0 . 25 MA 0 . 25 FA 0 . 50 Pb ( X x ′ X 1 − x ) 3
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 · Solid-state spectroscopy and crystallography · Optical properties and cooling technologies in crystalline materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (90)
Show source-provided references
1. Toward long-term stability: Single-crystal alloys of cesium-containing mixed cation and mixed halide perovskite10.1021/jacs.8b11610 ↗
2. Prolonged lifetime of perovskite solar cells using a moisture-blocked and temperature-controlled encapsulation system comprising a phase change material as a cooling agent10.1021/acsomega.9b03407 ↗
3. Solar cell efficiency tables (version 65)10.1002/pip.3867 ↗
4. Reducing nonradiative recombination in perovskite solar cells with a porous insulator contact10.1126/science.ade3126 ↗
5. Device performance of emerging photovoltaic materials (version 4)10.1002/aenm.202303173 ↗
6. Inactive (PbI2)2RbCl stabilizes perovskite films for efficient solar cells10.1126/science.abp8873 ↗
7. Influence of methylammonium chloride on wide-bandgap halide perovskites films for solar cells
8. Recent developments in perovskite-based precursor inks for scalable architectures of perovskite solar cell technology10.1039/D2SE00162D ↗
9. Cesium-containing triple cation perovskite solar cells: improved stability, reproducibility and high efficiency10.1039/C5EE03874J ↗
10. Device performance of emerging photovoltaic materials (version 3)10.1002/aenm.202203313 ↗
11. The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free asni3 perovskites10.1039/D0CP06090A ↗
12. Theoretical investigation of the role of mixed A+ cations in the structure, stability, and electronic properties of perovskite alloys10.1021/acsaem.3c00186 ↗
13. Preventing phase segregation in mixed-halide perovskites: a perspective10.1039/D0EE00788A ↗
14. Halide perovskite materials for solar cells: a theoretical review10.1039/C4TA05033A ↗
15. Mixed halide hybrid perovskites: a paradigm shift in photovoltaics10.1039/C7TA09122B ↗
16. Efficient wide-bandgap mixed-cation and mixed-halide perovskite solar cells by vacuum deposition10.1021/acsenergylett.0c02445 ↗
17. Mixed or segregated: Toward efficient and stable mixed halide perovskite-based devices10.1021/acsomega.1c03714 ↗
18. Potassium-containing triple-cation mixed-halide perovskite materials: Toward efficient and stable solar cells10.1016/j.jallcom.2020.158335 ↗
19. Systematic investigation of the impact of operation conditions on the degradation behaviour of perovskite solar cells10.1038/s41560-017-0060-5 ↗
20. Effect of mixed halide contents on structural, electronic, optical and elastic properties of CsSnI3-xBrx for solar cell applications: first-principles study10.1088/2053-1591/ab727d ↗
21. Pressure effect on structures and optoelectronic attributes of mixed halide CsPb(I/Br)3: a density functional theory study10.1364/JOSAA.419563 ↗
22. Mixed-halide perovskite alloys CsPb(I1-xBrx)3 and CsPb(Br1-xClx)3: New insight of configurational entropy effect from first-principles and phase diagrams10.1021/acs.chemmater.4c00571 ↗
23. Transferable approach of semi-empirical modeling of disordered mixed-halide hybrid perovskites CH3NH3Pb(I1-xBrx)3: Prediction of thermodynamic properties, phase stability, and deviations from vegard’s law10.1021/acs.jpcc.9b08995 ↗
24. Modulation of electronic and optical properties in mixed halide perovskites CsPbCl3xBr3(1-x) and CsPbBr3xI3(1-x)10.1063/1.4978598 ↗
25. Atomistic origins of enhanced band gap, miscibility, and oxidation resistance in α-CsPb1–xSnxI3 mixed perovskite10.1021/acs.jpcc.0c07356 ↗
26. Composition-dependent chemical and structural stabilities of mixed tin–lead inorganic halide perovskites10.1039/D0CP03170D ↗
27. Optoelectronic properties of mixed iodide–bromide perovskites from first-principles computational modeling and experiment10.1021/acs.jpclett.2c00938 ↗
28. The stability of cspb(BrxCl1-x)3 all-inorganic mixed halide perovskites10.1039/D4RA00818A ↗
29. Mixed-cation mixed-metal halide perovskites for photovoltaic applications: A theoretical study10.1021/acsomega.9b04484 ↗
30. Data-driven design of novel halide perovskite alloys10.1039/D1EE02971A ↗
31. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
32. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
33. Ab initio molecular dynamics for open-shell transition metals10.1103/PhysRevB.48.13115 ↗
34. Efficient iterative schemes for Ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
35. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
36. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
37. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
38. Regularized gradient expansion for atoms, molecules, and solids10.1021/ct8005369 ↗
39. Large-scale benchmark of exchange–correlation functionals for the determination of electronic band gaps of solids10.1021/acs.jctc.9b00322 ↗
40. Accurate description of van der Waals complexes by density functional theory including empirical corrections10.1002/jcc.20078 ↗
41. DFT-D3 study of some molecular crystals10.1021/jp501237c ↗
42. Hybrid functionals based on a screened Coulomb potential10.1063/1.1564060 ↗
43. Strong spin-orbit coupling inducing autler-townes effect in lead halide perovskite nanocrystals10.1038/s41467-021-23291-w ↗
44. Mechanically tuning spin-orbit coupling effects in organic-inorganic hybrid perovskites10.1016/j.nanoen.2019.104285 ↗
45. Special points for brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
46. Special quasirandom structures10.1103/PhysRevLett.65.353 ↗
47. Special quasirandom structures for perovskite solid solutions
48. Applicability of special quasi-random structure models in thermodynamic calculations using semi-empirical Debye–Grüneisen theory10.1016/j.jallcom.2015.08.035 ↗
49. Enhancing strength and ductility of CrCoNi medium-entropy alloy through the 9R phase and doping10.1016/j.matchemphys.2023.128667 ↗
50. An efficient scheme for accelerating the calculation of stacking fault energy in multi-principal element alloys
51. Polymorphous nature of cubic halide perovskites10.1103/PhysRevB.101.155137 ↗
52. Role of structural phases and octahedra distortions in the optoelectronic and excitonic properties of CsGeX3 (X=Cl, br, i) perovskites10.1021/acs.jpcc.1c05245 ↗
53. Mixed halide lead-free double perovskite alloys for band gap engineering10.1021/acsaem.0c00739 ↗
54. Insights into operational stability and processing of halide perovskite active layers10.1039/C8EE03051K ↗
55. Suppressing cation migration in triple-cation lead halide perovskites10.1021/acsenergylett.0c01207 ↗
56. Optical and dielectric properties of lead perovskite and iodoplumbate complexes: An ab initio study10.1039/D0CP03512B ↗
57. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides10.1107/S0567739476001551 ↗
58. Estimation of electronegativity values of elements in different valence states10.1021/jp062886k ↗
59. Cubic-to-hexagonal structural phase transition in metal halide compounds: a DFT study10.1039/D3TA06604E ↗
60. Effective coordination concept applied for phase change (GeTe)m(Sb2Te3)n compounds10.1063/1.3533422 ↗
61. Die konstitution der mischkristalle und die Raumfüllung der atome10.1007/BF01349680 ↗
62. Anomalous alloy properties in mixed halide perovskites10.1021/jz501896w ↗
63. Thermodynamic origin of photoinstability in the CH3NH3Pb(IxBr1-x)3 hybrid halide perovskite alloy10.1021/acs.jpclett.6b00226 ↗
64. Die gesetze der krystallochemie10.1007/BF01507527 ↗
65. New tolerance factor to predict the stability of perovskite oxides and halides10.1126/sciadv.aav0693 ↗
66. Quasichemical approximation in binary alloys10.1103/PhysRevB.36.4279 ↗
67. Temperature dependence of CIGS and perovskite solar cell performance: an overview10.1007/s42452-020-3169-2 ↗
68. Thermodynamics and the intrinsic stability of lead halide perovskites CH3NH3PbX310.1021/acs.jpclett.8b00463 ↗
69. Thermodynamic origin of instability in hybrid halide perovskites10.1038/srep37654 ↗
70. Theoretical investigation of the role of anion and trivalent cation substitution in the physical properties of lead-free zero-dimensional perovskites10.1021/acs.jpcc.2c00494 ↗
71. Contrasting the stability, octahedral distortions, and optoelectronic properties of 3D MABX3 and 2D (BA)2(MA)B2X7 (B=Ge, Sn, Pb; X=Cl, Br, I) perovskites10.1039/D3CP04361D ↗
72. Improved atoms-in-molecule charge partitioning functional forsimultaneously reproducing the electrostatic potential andchemical states in periodic and nonperiodic materials10.1021/ct3002199 ↗
73. Atomic partial charges on CH3NH3PbI3 from first-principles electronic structure calculations
74. Cation alloying delocalizes polarons in lead halide perovskites10.1021/acs.jpclett.9b01077 ↗
75. Analysis of the bonding’s energy in metal-halide perovskites and brief evaluation of meta-GGA functionals TPSS and revTPSS10.1007/s10853-024-09381-2 ↗
76. Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 11410.1103/PhysRevB.82.155116 ↗
77. Importance of spin–orbit coupling in hybrid organic/inorganic perovskites for photovoltaic applications10.1021/jz401532q ↗
78. Electronic structure of (organic-)inorganic metal halide perovskites: The dilemma of choosing the right functional10.1002/adts.202100496 ↗
79. Density functional theory estimate of halide perovskite band gap: When spin orbit coupling helps10.1021/acs.jpcc.1c09594 ↗
80. Roles of spin-orbit coupling in tetragonal hybrid halide perovskite for photovoltaics light-absorber10.1016/j.matpr.2018.04.019 ↗
81. Engineering bandgap of CsPbI3 over 1.7 eV with enhanced stability and transport properties10.1016/j.isci.2021.102235 ↗
82. Ab-Initio simulations of materials using VASP: Density-functional theory and beyond10.1002/jcc.21057 ↗
83. Density functional theory and the band gap problem10.1002/qua.560280846 ↗
84. Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 perovskites for solar cell applications10.1038/srep04467 ↗
85. Compound semiconductor alloys: From atomic-scale structure to bandgap bowing10.1063/1.4930002 ↗
86. Energy conversion approaches and materials for high-efficiency photovoltaics10.1038/nmat4676 ↗
87. Tabulated values of the Shockley–Queisser limit for single junction solar cells10.1016/j.solener.2016.02.015 ↗
88. Challenges and perspectives toward future wide-bandgap mixed-halide perovskite photovoltaics10.1002/aenm.202203911 ↗
89. Progress and challenges of chloride–Iodide perovskite solar cells: A critical review10.3390/nanomanufacturing3020012 ↗
90. Chloride engineering for boosting perovskite photovoltaics: Impact on precursor coordination, crystallization, and film quality10.1002/smll.202407186 ↗