Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite

1. Impact of carbon pricing on the integrated green supply chain of the semiconductor industry10.1016/j.heliyon.2024.e25633 ↗

2. Organometal halide perovskites as visible-light sensitizers for photovoltaic cells10.1021/ja809598r ↗

3. National Renewable Energy Laboratory (NREL) Best Research-Cell Efficiency Chart, https://www.nrel.gov/pv/cell-efficiency.html., (2024).

4. A mixed-cation lead mixed-halide perovskite absorber for tandem solar cells10.1126/science.aad5845 ↗

5. Two-dimensional hybrid perovskite solar cells: a review10.1007/s10311-021-01306-8 ↗

6. Electron-hole diffusion lengths > 175 μm in solution-grown CH3NH3PbI3 single crystals10.1126/science.aaa5760 ↗

7. Small photocarrier effective masses featuring ambipolar transport in methylammonium lead iodide perovskite: a density functional analysis10.1021/jz4023865 ↗

8. An explanation for high defect tolerance in metal halide perovskite quantum dots10.1002/pssr.202100016 ↗

9. Low-cost coenzyme Q10 as an efficient electron transport layer for inverted perovskite solar cells10.1039/C9TA06317J ↗

10. Additive engineering for efficient and stable perovskite solar cells

11. A review of aspects of additive engineering in perovskite solar cells10.1039/C9TA07657C ↗

12. In-situ interfacial passivation for stable perovskite solar cells10.3389/fmats.2019.00200 ↗

13. Lewis acid-base approach for efficacious defect passivation in perovskite solar cells10.1039/D0TA03957H ↗

14. Unraveling passivation mechanism of imidazolium–based ionic liquids on inorganic perovskite to achieve near-record-efficiency CsPbI2Br solar cells10.1007/s40820-021-00763-8 ↗

15. 2D metal-organic framework for stable perovskite solar cells with minimized lead leakage10.1038/s41565-020-0765-7 ↗

16. Surface ligands for methylammonium lead iodide films: surface coverage, energetics, and photovoltaic performance10.1021/acsenergylett.0c00054 ↗

17. Defect passivation effect of chemical groups on perovskite solar cells10.1021/acsami.1c08539 ↗

18. Defect passivation in perovskite solar cells by cyano–based π–conjugated molecules for improved performance and stability

19. Interfacial 2-hydrozybenzophenone passivation for highly efficient and stable perovskite solar cells10.1016/j.jpowsour.2020.228665 ↗

20. Boosted ultraviolet irradiation and environmental stability of hole transport layer-free perovskite solar cells10.1002/solr.202300816 ↗

21. Cyclic voltammetric study of 2‐hydroxybenzophenone (HBP) derivatives and the correspondent change in the orbital energy levels in different solvents10.1002/elan.202060163 ↗

22. Correlation between structure and thermal properties in 2-hydroxy-benzophenone Co(II) complexes10.1007/s10973-014-3930-0 ↗

23. Synthesis and structural characterization of iron (III) complexes with 2‐hydroxyphenones10.1002/zaac.200900016 ↗

24. Fine-tuning chemical passivation over photovoltaic perovskites by varying the symmetry of bidentate acceptor in D-A molecules10.1039/D3TA00323J ↗

25. Molecular modification of MAPbI3 surface: insights from first-principles theory studies10.1039/D3CP03200K ↗

26. Role of self-assembled molecules’ anchoring groups for surface defect passivation and dipole modulation in inverted perovskite solar cells10.1088/1674-1056/ad711f ↗

27. Efficient passivation on halide perovskite by tailoring the organic molecular functional groups: first-principles investigation10.1016/j.apsusc.2022.153716 ↗

28. Perspective on density functional thermochemistry. III. The role of exact exchange10.1007/s002149900065 ↗

29. Development of the colle-salvetti correlation-energy formula into a functional of the electron density10.1103/PhysRevB.37.785 ↗

30. P. Hobza, J. šponer, T. Reschel, Density functional theory and molecular clusters, J. Comput. Chem. 16 (1995) 1315-1325. Doi: 10.1002/jcc.540161102.10.1002/jcc.540161102 ↗

31. A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anisotropic dielectrics10.1063/1.474659 ↗

32. G. W. T. M. J. Frisch, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman,G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato,X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L.Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. Montgomery Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski and D. J. Fox, Gaussian 09, Revision E.01, Gaussian Inc, Wallingford, CT, 2013.

33. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗

34. Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗

35. Ab initio Molecular dynamics for liquid metals10.1016/0022-3093(95)00355-X ↗

36. Comment on “generalized gradient approximation made simple”10.1103/PhysRevLett.80.890 ↗

37. Superior photovoltaic properties of lead halide perovskites: insights from first-principles theory10.1021/jp512077m ↗

38. Adsorption of molecular additive onto lead halide perovskite surfaces: a computational study on lewis base thiophene additive passivation10.1016/j.apsusc.2018.02.251 ↗

39. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction10.1002/jcc.20495 ↗

40. Molecular engineering of the lead iodide perovskite surface: case study on molecules with pyridyl groups10.1021/acs.jpcc.7b07577 ↗

41. Cp2k: atomistic simulations of condensed matter systems, Wiley Interdiscip

42. Quickstep: fast and accurate density functional calculations using a mixed gaussian and plane waves approach10.1016/j.cpc.2004.12.014 ↗

43. Michele, A hybrid gaussian and plane wave density functional scheme10.1080/00268979709482119 ↗

44. VMD: visual molecular dynamics10.1016/0263-7855(96)00018-5 ↗

45. Incorporating benzotriazole moiety to construct D–A–π–A organic sensitizers for solar cells: significant enhancement of open-circuit photovoltage with long alkyl group10.1021/cm202226j ↗

46. Multiwfn: a multifunctional wavefunction analyzer10.1002/jcc.22885 ↗

47. Electric dipole descriptor for machine learning prediction of catalyst surface–molecular adsorbate interactions10.1021/jacs.0c01825 ↗

48. General nondestructive passivation by 4-fluoroaniline for perovskite solar cells with improved performance and stability10.1002/smll.201803350 ↗

49. Small molecular material as an interfacial layer in hybrid inverted structure perovskite solar cells10.1016/j.mssp.2019.104908 ↗

50. Independent gradient model based on hirshfeld partition: a new method for visual study of interactions in chemical systems10.1002/jcc.26812 ↗

51. Role of self-assembled molecules' anchoring groups for surface defect passivation and dipole modulation in inverted perovskite solar cells10.1088/1674-1056/ad711f ↗

52. Molecular engineering in perovskite solar cells: a computational study on 2-mercaptopyridine derivatives as surface passivators against water

53. Rationalizing the control of interfacial charge transfer directions in halide perovskite materials via additives: a first principles investigation10.1016/j.apsusc.2019.03.149 ↗

54. Defect-induced dipole moment change of passivators for improving the performance of perovskite photovoltaics10.1021/acsenergylett.4c00839 ↗

55. Termination dependence of tetragonal CH3NH3PbI3 surfaces for perovskite solar cells10.1021/jz501510v ↗

56. Under the spotlight: the organic-inorganic hybrid halide perovskite for optoelectronic applications10.1016/j.nantod.2015.04.009 ↗

57. Machine learning and first-principles insights on molecularly modified CH3NH3PbI3 film in water10.1016/j.apsusc.2022.153428 ↗

58. A moderate intensity ligand works best: a theoretical study on passivation effects of pyridine-based molecules for perovskite solar cells10.1039/D3NR01296D ↗

59. Uncovering the veil of the degradation in perovskite CH3NH3PbI3 upon humidity exposure: a first-principles study10.1021/acs.jpclett.5b01544 ↗

60. Doping-Induced rapid decoherence suppresses charge recombination in mono/divalent cation mixed perovskites from nonadiabatic molecular dynamics simulation10.1021/acs.jpclett.9b01330 ↗

61. Bidentate lewis bases are preferred for passivation of MAPbI3 surfaces: a time-domain ab initio analysis10.1016/j.nanoen.2020.105491 ↗

62. Why oxygen increases carrier lifetimes but accelerates degradation of CH3NH3PbI3 under light irradiation: time-domain ab initio analysis10.1021/jacs.0c06769 ↗

63. Atomistic origin of lattice softness and its impact on structural and carrier dynamics in three dimensional perovskites10.1039/D1EE02131A ↗

64. Mixed Cs and FA cations slow electron–hole recombination in FAPbI3 perovskites by time-domain ab initio study: lattice contraction versus octahedral tilting10.1021/acs.jpclett.8b03729 ↗