journal article·2021-02

Connecting experimental synthetic variables with the microstructure and electronic properties of doped ferroelectric perovskites for solar cell applications using high-throughput frameworks

Jose J. Plata, Antonio M. Márquez, Santiago Cuesta-López, Javier Fdez. Sanz

Acta Materialia· Volume 204
Publisher page

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 · Multiferroics and related materials · Ferroelectric and Piezoelectric Materials

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (97)

Show source-provided references
1. Organometal halide perovskites as visible-light sensitizers for photovoltaic cells10.1021/ja809598r ↗
2. Efficient hybrid solar cells based on meso-superstructured organometal halide perovskites10.1126/science.1228604 ↗
3. Interface engineering of highly efficient perovskite solar cells10.1126/science.1254050 ↗
4. Detailed balance limit of efficiency of p-n junction solar cells10.1063/1.1736034 ↗
5. Surface space-charge layers in barium titanate10.1103/PhysRev.102.705 ↗
6. High-voltage bulk photovoltaic effect and the photorefractive process in LiNbO310.1063/1.1655453 ↗
7. Physical aspects of ferroelectric semiconductors for photovoltaic solar energy conversion10.1016/j.physrep.2016.07.006 ↗
8. Ferroelectric materials for solar energy conversion: Photoferroics revisited10.1039/C4EE03523B ↗
9. Intrinsic thermal instability of methylammonium lead trihalide perovskite10.1002/aenm.201500477 ↗
10. Formamidinium and cesium hybridization for photo- and moisture-stable perovskite solar cell10.1002/aenm.201501310 ↗
11. Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials10.1038/nature12622 ↗
12. Oxide perovskites, double perovskites and derivatives for electrocatalysis, photocatalysis, and photovoltaics10.1039/C8EE01574K ↗
13. Materials design of visible-light ferroelectric photovoltaics from first principles10.1080/00150193.2015.1058096 ↗
14. Persistent photoconductivity in strained epitaxial BiFeO3 thin films10.1021/nl502183j ↗
15. Strain effects on multiferroic BiFeO3 films10.1016/j.crhy.2015.01.010 ↗
16. Continuously tuning epitaxial strains by thermal mismatch10.1021/acsnano.7b07539 ↗
17. Photo-Sensitizing Thin-Film Ferroelectric Oxides Using Materials Databases and High-Throughput Calculations10.1039/C9TA11820A ↗
18. Band gap engineering strategy via polarization rotation in perovskite ferroelectrics10.1063/1.4871707 ↗
19. Semiconducting ferroelectric photovoltaics through Zn2+ doping into KNbO3 and polarization rotation10.1103/PhysRevB.89.235105 ↗
20. First-principles calculation of the bulk photovoltaic effect in KNbO3 and (K,Ba)(Ni,Nb)O3−δ10.1103/PhysRevB.91.165124 ↗
21. Substantial bulk photovoltaic effect enhancement via nanolayering10.1038/ncomms10419 ↗
22. Band gap narrowing in ferroelectric KNbO3-Bi(Yb,Me)O3 (Me=Fe or Mn) ceramics10.1063/1.4963699 ↗
23. Multiferroic properties of Ba/Ni co-doped KNbO3 with narrow band-gap10.1016/j.jallcom.2017.01.180 ↗
24. A new-type inorganic [KNbO3]0.9[BaCo1/2Nb1/2O3−δ]0.1 perovskite oxide as sensitizer for photovoltaic cell10.1002/pssa.201600540 ↗
25. Lattice dynamics, phase transition, and tunable fundamental band gap of photovoltaic (K,Ba)(Ni,Nb)O3−δ ceramics from spectral measurements and first-principles calculations10.1103/PhysRevB.97.094109 ↗
26. A bi-functional ferroelectric Pb(Zr0.52Ti0.48)O3 films: Energy storage properties and ferroelectric photovoltaic effects10.1016/j.materresbull.2018.07.029 ↗
27. Structural phase transition, narrow band gap, and room-temperature ferromagnetism in [KNbO3]1−x[BaNi1/2Nb1/2O3−δ]x ferroelectrics10.1063/1.4896317 ↗
28. Synthesis and dielectric properties of nanocrystalline oxide perovskites, [KNbO3]1−x[BaNi0.5Nb0.5O3−δ]x, derived from potassium niobate knbo3 by gel collection10.1039/C6TC02327D ↗
29. Bandgap tuning of [KNbO3]1−x[BaCo1/2Nb1/2O3−δ]x ferroelectrics10.1016/j.matlet.2016.08.044 ↗
30. Effect of metal doping on highly efficient photovoltaics and switchable photovoltage in bismuth ferrite nanotubes10.1002/pssr.201206211 ↗
31. Semiconducting ferroelectric perovskites with intermediate bands via B-site Bi5+ doping10.1103/PhysRevB.90.075153 ↗
32. Large resistive switching and switchable photovoltaic response in ferroelectric doped BiFeO3-based thin films by chemical solution deposition10.1039/C5TC00814J ↗
33. Bulk photovoltaic effect in monodomain bifeo3 thin films10.1063/1.4983032 ↗
34. Nonvolatile electric-optical memory controlled by conductive filaments in Ti-Doped BiFeO310.1002/aelm.201700551 ↗
35. Ferroelectric and photovoltaic properties of transition metal doped Pb(Zr0.14Ti0.56Ni0.30)O3−δ thin films10.1063/1.4868380 ↗
36. Influence of Mn doping on the structure, optical, and magnetic properties of PbTiO3 material
37. Ferroelectric and photoelectricity properties of (Pb0.52Zr0.48)TiO3 thin films fabricated on fto glass substrate10.1007/s10854-015-3332-5 ↗
38. Large photovoltage and controllable photovoltaic effect in PbTiO3-Bi(Ni2/3+xNb1/3−x)O3−δ ferroelectrics10.1002/aelm.201400051 ↗
39. Enhanced photovoltaic properties of PbTiOi3-based ferroelectric thin films prepared by a sol-gel process10.1016/j.ceramint.2017.06.151 ↗
40. Anomalous photovoltaic effect in Bi(Ni2/3Ta1/3)O3-PbTiO3 ferroelectric solid solutions
41. New highly polar semiconductor ferroelectrics through d8 cation-o vacancy substitution into PbTiO3: A theoretical study10.1021/ja8052249 ↗
42. Giant photovoltaic response in band engineered ferroelectric perovskite10.1038/s41598-018-26205-x ↗
43. Enhancing ferroelectric photovoltaic effect by polar order engineering10.1126/sciadv.aat3438 ↗
44. Doping of BiFeO3: A comprehensive study on substitutional doping10.1103/PhysRevB.98.125202 ↗
45. First principles study for band engineering of knbo3 with 3d transition metal substitution10.1039/C9RA00289H ↗
46. Materials design of perovskite solid solutions for thermochemical applications10.1039/C9EE00085B ↗
47. Room-temperature magnetoresistance in an oxide material with an ordered double-perovskite structure10.1038/27167 ↗
48. Relationship between local structure and phase transitions of a disordered solid solution10.1038/nature01115 ↗
49. A-site ordered double perovskite camnti2o6 as a multifunctional piezoelectric and ferroelectric-photovoltaic material10.1021/acs.inorgchem.7b01854 ↗
50. Zur elektronentheorie der metalle. i10.1002/andp.19314010507 ↗
51. Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites10.1103/PhysRevB.61.7877 ↗
52. Coherent-potential model of substitutional disordered alloys10.1103/PhysRev.156.809 ↗
53. Special quasirandom structures10.1103/PhysRevLett.65.353 ↗
54. Symmetry-adapted configurational modelling of fractional site occupancy in solids10.1088/0953-8984/19/25/256201 ↗
55. Substitutional and orientational disorder in organic crystals: A symmetry-adapted ensemble model10.1039/c1cp20249a ↗
56. Modeling off-stoichiometry materials with a high-throughput ab-initio approach10.1021/acs.chemmater.6b01449 ↗
57. First-principles study of impurity segregation in zirconia, hafnia, and yttria-stabilized-zirconia grain boundaries10.1016/j.jeurceramsoc.2019.04.039 ↗
58. Vacancy ordering and electronic structure of γ-Fe2O3 (maghemite): a theoretical investigation10.1088/0953-8984/22/25/255401 ↗
59. Electrochemistry of hollandite α-MnO2: Li-ion and Na-ion insertion and Li2O incorporation10.1021/cm400864n ↗
60. Thermodynamic origin of photoinstability in the CH3NH3Pb(I1−xBrx)3 hybrid halide perovskite alloy10.1021/acs.jpclett.6b00226 ↗
61. Spglib: a software library for crystal symmetry search
62. First principles phonon calculations in materials science10.1016/j.scriptamat.2015.07.021 ↗
63. Managing the computational chemistry big data problem: The iochem-bd platform10.1021/ci500593j ↗
64. Nomad: The fair concept for big data-driven materials science10.1557/mrs.2018.208 ↗
65. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
66. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
67. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
68. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
69. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
70. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation10.1103/PhysRevB.46.6671 ↗
71. Electron-energy-loss spectra and the structural stability of nickel oxide: An lsda+u study10.1103/PhysRevB.57.1505 ↗
72. The AFLOW standard for high-throughput materials science calculations10.1016/j.commatsci.2015.07.019 ↗
73. Simplified method for calculating the energy of weakly interacting fragments10.1103/PhysRevB.31.1770 ↗
74. Macroscopic polarization in crystalline dielectrics: the geometric phase approach10.1103/RevModPhys.66.899 ↗
75. Giant lo-to splittings in perovskite ferroelectrics10.1103/PhysRevLett.72.3618 ↗
76. First-principles prediction of two-dimensional electron gas driven by polarization discontinuity in nonpolar/nonpolar AHfO3/SrTiO3 (A = Ca, Sr, and Ba) heterostructures10.1021/acsami.6b06907 ↗
77. Ab initio calculation of the macroscopic dielectric constant in silicon10.1103/PhysRevB.33.7017 ↗
78. Linear optical properties in the projector-augmented wave methodology10.1103/PhysRevB.73.045112 ↗
79. Infrared spectroscopy in KNBO3 through the successive ferroelectric phase transitions10.1088/0022-3719/17/3/020 ↗
80. Crystal optical studies of spontaneous and precursor polarization in KNbO310.1103/PhysRevB.30.1148 ↗
81. Spontaneous polarization and pyroelectric effect in KNbO310.1063/1.324196 ↗
82. Preparation and characterization of narrow bandgap ferroelectric (K,Ba)(Ni,Nb)O3−δ films for mesoporous all-oxide solar cells10.1088/1367-2630/aaf8eb ↗
83. Band gap evolution and a piezoelectric-to-electrostrictive crossover in (1-x)KNbO3 - x(Ba0.5Bi0.5)(Nb0.5Zn0.5)O3 ceramics10.1039/C6TC05515J ↗
84. Enhanced visible light absorption and photocatalytic activity of [KNbO3]1−x [BaNi0.5Nb0.5O3−δ]x synthesized by sol-gel based pechini method10.1039/C6RA15288K ↗
85. Investigation of microstructural and optical properties of (K,Ba)(Ni,Nb)O3−δ thin films fabricated by pulsed laser deposition10.1016/j.matlet.2016.06.032 ↗
86. Synthesis of highly pure and dense 0.9(KNbO3)-0.1(BaNi1/2Nb1/2O3−δ) ceramic with superior magnetic properties10.1111/jace.16330 ↗
87. Effects of sintering process on the structural, dielectric, and optical absorption properties of KNbO3-based ceramics10.1111/jace.16267 ↗
88. Effects of calcination temperature on the synthesis of [KNbO3]0.9-[BaNi0.5Nb0.5O3]0.1 perovskite powders10.1080/10584587.2017.1285660 ↗
89. Structural and ferroelectric phase evolution in [KNbO3]1−x[BaNi1/2Nb1/2O3−δ]x (x=0,0.1)10.1103/PhysRevB.96.054117 ↗
90. Influence of different heat treatment programs on properties of sol-gel synthesized (Na0.5K0.5)NbO3 (knn) thin films10.1007/s12034-012-0367-6 ↗
91. Structural, optical and ferroelectric properties of KNixNb1−xO3 single crystals10.1016/j.jssc.2017.08.032 ↗
92. Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding10.1103/PhysRevB.89.041407 ↗
93. Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator10.1103/PhysRevB.91.041116 ↗
94. Photocatalytic water splitting for hydrogen generation on cubic, orthorhombic, and tetragonal knbo3 microcubes10.1039/c3nr02356g ↗
95. Shiozaki · 2001
96. Hybrid functionals based on a screened coulomb potential10.1063/1.1564060 ↗
97. Influence of the exchange screening parameter on the performance of screened hybrid functionals10.1063/1.2404663 ↗