In-situ modification of PEDOT:PSS work function using alkyl alcohols as secondary processing solvents and their impact on merocyanine based bulk heterojunction solar cells

The influence of a series of alkyl alcohols on the work function of PEDOT:PSS thin films is systematically investigated by Kelvin probe measurements. We show that the PEDOT:PSS work function can be increased stepwise from 5.2 eV for pristine PEDOT:PSS to 5.61 eV using either alcohols with different alkyl chain length or varying the amount of alcohol in mixtures with chlorobenzene. Moreover, we demonstrate the effect of work function modification on merocyanine based bulk heterojunction solar cells, resulting in improved values for the open-circuit voltage comparable to those obtained with high work function MoO₃. Thus, the processing method presented herein can potentially serve as a simple, alternative route to adjustable and high work function electrodes while maintaining processability from solution.     

Degradation pattern of contact resistance and characteristic trap energy in blue organic light-emitting diodes

Thin and lightweight organic light-emitting diodes (OLEDs) are promising candidates for next-generation rollable displays; they offer numerous advantages, such as scalable manufacturing, high color contrast ratio, flexibility, and wide viewing angle. Despite the numerous merits of OLEDs, the insufficient lifetime and stability of blue OLEDs remain unresolved, thereby necessitating a feedback strategy for lifetime extension. Herein, we propose a simple yet effective methodology to determine the contact resistance (R_CT) and characteristic trap energy (E_T) of OLEDs simultaneously in the trapped-charge-limited-conduction regime, where electroluminescence occurs primarily. To validate our approach, the extracted R_CT and E_T values are directly compared with each other by connecting a commercial resistor (R_C) to a blue OLED in series. The percent errors discovered in R_C and E_T are less than 7% and 4%, demonstrating the high feasibility and accuracy of our approach. We further employ this method to study the degradation mechanism of a blue OLED by presenting the electrical stress time- and cycle-dependent R_CT, E_T, ideality factor, and turn-on voltage, revealing different degradation patterns of the metal-to-transport layer interface and emission layer, respectively. Our results provide better insights into the electrical parameter extraction method and electrical current degradation mechanism in blue OLEDs.     

Effective protection of sequential solution-processed polymer/fullerene bilayer solar cell against charge recombination and degradation

Both charge recombination and degradation in sequential solution processed polymer/fullerene bilayer organic photovoltaics (OPV) are effectively reduced by the insertion of a TiO₂ inter-layer between the bilayer and Al electrode. The polymer/fullerene bilayer composed of a poly(3-hexylthiophene) (P3HT) bottom-layer and a [6,6] phenyl C61-butyric acid methyl ester (PCBM) top-layer shows significant change in morphology due to the substantial inter-penetration of P3HT and PCBM during the thermal annealing process. Consequently, the bilayer surface becomes P3HT rich resulting in significant charge recombination at the bilayer/Al interface of the bilayer OPV. The charge recombination rate of the bilayer OPV is reduced by one order of magnitude upon the insertion of a TiO₂ nanoparticle inter-layer between the bilayer and the Al electrode after the thermal annealing process. In contrast, when the thermal annealing process is conducted after insertion of the inter-layer, the effect of the TiO₂ inter-layer becomes insignificant. The V_OC and efficiency of the bilayer OPV is greatly enhanced from 0.37 to 0.66 V and 1.2% to 3.7%, respectively by utilizing the properly constructed TiO₂ inter-layer in the bilayer OPV. Additionally, insertion of the TiO₂ inter-layer significantly improves the stability of the bilayer OPV. The bilayer OPV with a TiO₂ inter-layer maintains 51% of its initial PCE after storage under dark ambient conditions for 700 h without encapsulation, whereas the bilayer OPV without a TiO₂ inter-layer did not show any solar cell performance after 200 h under the same conditions.     

Automatic Transformation of Membrane‐Type Electronic Devices into Complex 3D Structures via Extrusion Shear Printing and Thermal Relaxation of Acrylonitrile–Butadiene–Styrene Frameworks

This work demonstrates a means of automatic transformation from planar electronic devices to desirable 3D forms. The method uses a spatially designed thermoplastic framework created via extrusion shear printing of acrylonitrile–butadiene–styrene (ABS) on a stress‐free ABS film, which can be laminated to a membrane‐type electronic device layer. Thermal annealing above the glass transition temperature allows stress relaxation in the printed polymer chains, resulting in an overall shape transformation of the framework. In addition, the significant reduction in the Young's modulus and the ability of the polymer chains to reflow in the rubbery state release the stress concentration in the electronic device layer, which can be positioned outside the neutral mechanical plane. Electrical analyses and mechanical simulations of a membrane‐type Au electrode and indium gallium zinc oxide transistor arrays before and after transformation confirm the versatility of this method for developing 3D electronic devices based on planar forms.     

Phase transition and related electronic and optical properties of crystalline phenanthrene: An ab initio investigation

This investigation discusses a structural phase transition of organic crystalline phenanthrene and the resulting changes of its electronic and optical properties investigated by ab initio calculations based on density functional theory (DFT). The structure of phase I has been optimized then its electronic and optical properties have been calculated. Our computational results on phase I (at ambient pressure) get along well with the available experimental data.Calculating the electronic and optical properties of phase II are proceeded in the same way and the results, particulary Raman spectra, reveal a crystallographic phase transition indicated by abrupt changes in lattice constants which are accompanied by rearrangement of the molecules. This results in modifications of the electronic structure and optical response. For both phases the band dispersion of the valence and conduction bands are anisotropic, whereas the band splitting is strongly noticeable in phase II. By calculating the imaginary part of the dielectric function of phase II, we have found the appearance of new peaks at the lowest z-polarized absorption and about 30 eV in all absorption components. Excitonic effects in the optical properties of phases I and II have been investigated by solving the Bethe–Salpeter equation (BSE) on the basis of the FPLAPW method. Phase II shows four main excitonic structures in the energy range below band gap, whereas phase I shows two. The excitonic structures in the optical spectra of phase II show a red shift in comparison to phase I. The calculated binding energies of spin-singlet excitons in phase II are larger than the ones in phase I.     

Synthesis of organic molecule donor for efficient organic solar cells with low acceptor content

A new planar A-D-A structured organic small molecule semiconductor (O-SMS) with dialkyl-thiophene substituted benzodithiophene (BDT) as central electron-rich core flanked by relatively electron-deficient units of [1,2,5]thiadiazolo[3,4-c]pyridine (PTz) and terminated with alkyl-bithiophene as π-conjugated end-caps, BDTDPTz, was designed and synthesized for the application as donor material in organic solar cells (OSCs). BDTDPTz possesses wider absorption spectra with an optical bandgap of 1.65 eV, lower the highest occupied molecular orbital (HOMO) energy level of −5.42 eV and highly crystalline structures in solid films. The OSCs based on BDTDPTz:PC₇₁BM blend film with a lower PC₇₁BM content of 40% demonstrate a power conversion efficiency (PCE) of 6.28% with a relatively higher open-circuit voltage of 0.868 V and short circuit current density of 12.83 mA cm⁻². These results indicate that highly coplanar and crystalline structure of BDTDPTz can effectively reduce the content of fullerene acceptor in the active layer and then enhance the absorption and PCE of the OSCs.     

Interaction of moderately reactive molecules with organic superhalogens: a theoretical perspective

The interaction of four moderately reactive molecules (MRMs), benzene (BZ), water, ammonia and silicon dioxide, with three aromatic organic superhalogens (OSHs) has been investigated at the density functional theory (DFT) level. The strength of the interaction is analysed from the distortions in the structures of both the MRMs and OSHs after complexation and the calculated binding energy (BE) values between the two interacting moieties. The interaction becomes stronger as we move from BZ to H₂O to NH₃ and strongest for SiO₂ molecule. Contributions from different terms in total interaction energy have been examined by energy decomposition analysis (EDA). The charge flow values between MRMs and OSHs, and Mulliken spin density localised on the moderately reactive molecules have been evaluated to ensure whether the interaction is ionic or not. Atoms in Molecules (AIM) analysis has been performed to characterise the bonds formed between the two. Overall, our study gives a comprehensive account of the interaction between the moderately reactive molecules and three theoretically designed aromatic organic superhalogens, which will further motivate researchers in the field of superhalogen chemistry.