Arginine was employed as an additive in the PEDOT:PSS solution to facilitate the transformation of PSS-H to PSS-NH₃, aiming to address the challenges associated with excessive acidity and substantial interface energy dissipation in the HTL.

The stability issue of perovskite solar cells (PSCs) has long been of concern to researchers. Poly (3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) is commonly used as a hole transport layer (HTL) in the inverted PSCs to achieve efficient and stable performance. However, PEDOT:PSS can corrode ITO, affecting device efficiency. Moreover, the hydrophilic nature of PEDOT:PSS compromises device stability. In this work, Poly (3-hexylthiophene-2,5-diyl) (P3HT), known for its good hydrophobicity, was used to modify the surface of PEDOT:PSS, reducing its water absorption and thereby enhancing the efficiency and stability of PSCs. The results reveal that incorporating P3HT effectively enhances the hydrophobicity of PEDOT:PSS. Furthermore, it fosters the development of large-grain perovskite film on the PEDOT:PSS/P3HT bilayer. This enhancement leads to a power conversion efficiency (PCE) of 19.78% for PSCs, with an increase by 16% than that of reference cells (17.04% of PCE). Following a duration of 1000 h, the PCE for the device modified with P3HT remains above 90%, while the PCE of the reference device is below 70%. These findings suggest that using P3HT in conjunction with PEDOT:PSS as a bilayer HTL can concurrently and proficiently improve the efficiency and stability of PSCs.

The geometrical structure, stability, electronic properties, and hydrogen storage capabilities of a titanium-doped B₇ cluster was calculated using density functional theory computations. The results show that the TiB₇ cluster is predicted to be stable under near-ambient conditions based on an ab initio molecular dynamic simulation. The transition state analysis found that the H₂ molecule can dissociate on the TIB₇ cluster surface to form a hydride cluster. The Ti atom within the TiB₇ cluster demonstrates an impressive capacity to adsorb up to five H₂ molecules, achieving a peak hydrogen storage mass fraction of 7.5%. It is worth noting that the average adsorption energy of H₂ molecules is 0.27–0.32 eV, which shows that these configurations are suited for reversible hydrogen storage under mild temperature and pressure regimes. In addition, calculations found that both polarization and hybridization mechanisms play pivotal roles in facilitating the adsorption of H₂ molecules onto the TiB₇ cluster. Our research results show that the TiB₇ cluster has potential for hydrogen storage applications under near-ambient conditions.

This study employed first-principles density functional theory (DFT) to systematically investigate the influence of oxygen (–O) functional groups on the structural, magnetic, and electronic properties of Janus MXene CrScC. Nine distinct CrScCO₂ configurations with varying oxygen adsorption sites were examined. All configurations exhibited robust ferromagnetic ordering, with total magnetic moments ranging from 1 to 3 μ_B, predominantly contributed by Cr atoms. Notably, the majority of the configurations exhibited half-metallic behavior, characterized by fully spin-polarized conduction channels and half-metallic gaps spanning 0.23–1.54 eV, with one configuration approaching a spin-gapless semiconductor characterized by a minimal bandgap (<0.1 eV). The ground-state configuration demonstrated strong performance, featuring a 100% spin polarization ratio and a wide half-metallic gap of 0.44 eV, indicating significant potential for spintronic applications. Phonon spectrum calculations confirmed the dynamic stability of the half-metallic ground-state structure, while binding energy analysis highlighted the enhanced stability of the oxygen-functionalized system compared to pristine CrScC. These results demonstrate that –O functional groups play a key role in modulating the magnetism and electronic properties of CrScC, offering versatility for various spintronic device applications.

Poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) is the most commonly used hole transport layer (HTL) material in perovskite solar cells (PSCs) due to its high visible light transmittance, excellent solution processability, and wettability suitable for top perovskite formation. The presence of surface defects in PEDOT:PSS films decreases the photoelectric conversion efficiency (PCE) and long-term stability of PSCs. These defects lead to the formation of pores in the growth of perovskite films on PEDOT:PSS, impeding the extraction and transfer of effective charges. Therefore, in this article, cesium chloride is doped into PEDOT:PSS to enhance its surface morphology, reduce surface roughness, improve the quality of sulfide thin films, promote charge transfer ability between interfaces, enhance conductivity, reduce non radiative recombination of the device, and improve the photovoltaic performance of the device. The open circuit voltage (V_OC) increased from 1.00 V to 1.02 V, the short-circuit current (J_SC) increased from 21.04 mA cm⁻² to 21.72 mA cm⁻², the fill factor (FF) increased from 77.90% to 82.04%, and the PCE of MAPbI_3−xCl_x PSCs increased from 16.39% to 18.18%. Specifically, when using cesium chloride-doped PEDOT:PSS as the HTL, the PCE of the Sn-Pb PSCs increased from 19.49% to 21.44%.

This work studied the doping of KSt in the PEDOT:PSS layer of devices ITO/K-PEDOT:PSS/perovskite/PCBM/BCP/Ag. The results showed that the doping of KSt improved the conductivity and charge transfer ability, thereby enhancing the PCE of inverted PSCs.