Efficient, dopant free phenazine based hole transporting materials for high performance perovskite solar cells
TL;DR: In this article, a new phenazine core-based hole transporting materials (HTMs) were synthesized and tested for improved power conversion efficiency via enhanced short-circuit density (Jsc) of 25.80 mA/cm2.
About: This article is published in Solar Energy.The article was published on 2021-09-15. It has received 4 citations till now.
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01 Jan 2022-Journal of Materials Chemistry C. Materials for Optical, Magnetic and Electronic Devices
TL;DR: In this article , the overview about phenazine derivatives is few reported in optoelectronic area, however, the overview is limited in the light-emitting diode (LED) field.
Abstract: Phenazine derivatives have made significant achievement owing to favorable photophysical and chemical properties in recent years. Nevertheless, the overview about phenazine derivatives is few reported in optoelectronic area. Herein, we...
6 citations
TL;DR: In this paper , the authors investigated the nonlinear optical properties of three polycyclic aromatic hydrocarbons (PAHs) based benzo[e]pyrene derivatives namely 10-phenylbenzos[e]-pyrene (BP1), 13-fluoro-10-(4-fluorophenyl)benzo [e] pyrene(BP2), and 13-methoxy- 10-(4 methoxyphenyl)bbenzo-e]polyphenyl (BP3) derivatives, using experimental techniques such as Z-scan technique, and theoretical time-dependent density functional theory (TDDFT).
3 citations
TL;DR: In this article , the authors designed four pyrone-based hole transport materials (HTMs) P1-P4 in perovskite solar cells (PSCs) and studied the effects of the benzene and thiophene groups on their performance.
Abstract: ABSTRACT
In this study, we designed four pyrone-based hole transport materials (HTMs) P1-P4 in perovskite solar cells (PSCs) and studied the effects of the benzene and thiophene groups on their performance. Based on density functional theory (DFT), we investigated the geometry, frontier molecular orbitals (FMOs), density of states (DOS), solvation free energy (ΔG sol), absolute hardness, electrostatic potential (ESP), and hole transport rates of all designed molecules. Time-dependent density functional theory (TD-DFT) was used to analyse the absorption spectra, charge density difference diagrams (CDD), heat map, D index, H index, S r index, and exciton binding energy (E coul) of HTMs P1-P4 to examine their optical and electronic excitation features. The simulation findings demonstrate that the HTMs P1-P4 molecular energy levels match with the energy level of perovskite (MAPbI3). Additionally, all designed molecules have good stability and high hole transport rates. The UV-visible absorption spectra show that the designed HTMs can broaden the optical absorption range of PSCs in the visible light region. In addition, by increasing the length of π-linker can significantly improve the photoelectric properties of the HTMs. The designed molecules exhibit great electronic character, optical character, hole transport rates, and stability, which provide ideas for the future design of high-efficiency HTMs.
TL;DR: In this paper , a pyrazolo[1,5-a]pyrimidine acceptor core functionalized with one 3,6-bis(4,4′-dimethoxydiphenylamino) carbazole donor moiety via a phenyl π-spacer at the 3, 5 and 7 positions, respectively.
Abstract: Donor–acceptor (D–A) small molecules are regarded as promising hole-transporting materials for perovskite solar cells (PSCs) due to their tunable optoelectronic properties. This paper reports the design, synthesis and characterization of three novel isomeric D-π-A small molecules PY1, PY2 and PY3. The chemical structures of the molecules consist of a pyrazolo[1,5-a]pyrimidine acceptor core functionalized with one 3,6-bis(4,4′-dimethoxydiphenylamino)carbazole (3,6-CzDMPA) donor moiety via a phenyl π-spacer at the 3, 5 and 7 positions, respectively. The isolated compounds possess suitable energy levels, sufficient thermal stability (Td > 400 °C), molecular glass behavior with Tg values in the range of 127–136 °C slightly higher than that of the reference material Spiro-OMeTAD (126 °C) and acceptable hydrophobicity. Undoped PY1 demonstrates the highest hole mobility (3 × 10−6 cm2 V−1 s−1) compared to PY2 and PY3 (1.3 × 10−6 cm2 V−1 s−1). The whole isomers were incorporated as doped HTMs in planar n-i-p PSCs based on double cation perovskite FA0.85Cs0.15Pb(I0.85Br0.15)3. The non-optimized device fabricated using PY1 exhibited a power conversion efficiency (PCE) of 12.41%, similar to that obtained using the reference, Spiro-OMeTAD, which demonstrated a maximum PCE of 12.58% under the same conditions. The PY2 and PY3 materials demonstrated slightly lower performance in device configuration, with relatively moderate PCEs of 10.21% and 10.82%, respectively, and slight hysteresis behavior (−0.01 and 0.02). The preliminary stability testing of PSCs is also described. The PY1-based device exhibited better stability than the device using Spiro-OMeTAD, which could be related to its slightly superior hydrophobic character preventing water diffusion into the perovskite layer.
References
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TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Abstract: Despite the remarkable thermochemical accuracy of Kohn–Sham density‐functional theories with gradient corrections for exchange‐correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], we believe that further improvements are unlikely unless exact‐exchange information is considered. Arguments to support this view are presented, and a semiempirical exchange‐correlation functional containing local‐spin‐density, gradient, and exact‐exchange terms is tested on 56 atomization energies, 42 ionization potentials, 8 proton affinities, and 10 total atomic energies of first‐ and second‐row systems. This functional performs significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
87,732 citations
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Abstract: A correlation-energy formula due to Colle and Salvetti [Theor. Chim. Acta 37, 329 (1975)], in which the correlation energy density is expressed in terms of the electron density and a Laplacian of the second-order Hartree-Fock density matrix, is restated as a formula involving the density and local kinetic-energy density. On insertion of gradient expansions for the local kinetic-energy density, density-functional formulas for the correlation energy and correlation potential are then obtained. Through numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, it is demonstrated that these formulas, like the original Colle-Salvetti formulas, give correlation energies within a few percent.
84,646 citations
11,004 citations
TL;DR: A low-cost, solution-processable solar cell, based on a highly crystalline perovskite absorber with intense visible to near-infrared absorptivity, that has a power conversion efficiency of 10.9% in a single-junction device under simulated full sunlight is reported.
Abstract: The energy costs associated with separating tightly bound excitons (photoinduced electron-hole pairs) and extracting free charges from highly disordered low-mobility networks represent fundamental losses for many low-cost photovoltaic technologies. We report a low-cost, solution-processable solar cell, based on a highly crystalline perovskite absorber with intense visible to near-infrared absorptivity, that has a power conversion efficiency of 10.9% in a single-junction device under simulated full sunlight. This "meso-superstructured solar cell" exhibits exceptionally few fundamental energy losses; it can generate open-circuit photovoltages of more than 1.1 volts, despite the relatively narrow absorber band gap of 1.55 electron volts. The functionality arises from the use of mesoporous alumina as an inert scaffold that structures the absorber and forces electrons to reside in and be transported through the perovskite.
9,158 citations
TL;DR: Solar energy is by far the largest exploitable resource, providing more energy in 1 hour to the earth than all of the energy consumed by humans in an entire year, and if solar energy is to be a major primary energy source, it must be stored and dispatched on demand to the end user.
Abstract: Global energy consumption is projected to increase, even in the face of substantial declines in energy intensity, at least 2-fold by midcentury relative to the present because of population and economic growth. This demand could be met, in principle, from fossil energy resources, particularly coal. However, the cumulative nature of CO2 emissions in the atmosphere demands that holding atmospheric CO2 levels to even twice their preanthropogenic values by midcentury will require invention, development, and deployment of schemes for carbon-neutral energy production on a scale commensurate with, or larger than, the entire present-day energy supply from all sources combined. Among renewable energy resources, solar energy is by far the largest exploitable resource, providing more energy in 1 hour to the earth than all of the energy consumed by humans in an entire year. In view of the intermittency of insolation, if solar energy is to be a major primary energy source, it must be stored and dispatched on demand to the end user. An especially attractive approach is to store solar-converted energy in the form of chemical bonds, i.e., in a photosynthetic process at a year-round average efficiency significantly higher than current plants or algae, to reduce land-area requirements. Scientific challenges involved with this process include schemes to capture and convert solar energy and then store the energy in the form of chemical bonds, producing oxygen from water and a reduced fuel such as hydrogen, methane, methanol, or other hydrocarbon species.
7,076 citations