Experimental and computational insights into CuS-Mg composites for high-performance p-type transparent conducting materials.

Achieving fully transparent electronic devices requires improving p-type transparent conducting materials (TCMs) to match their n-type counterparts. This study explores novel p-type TCMs using high-throughput screening an automatic spray pyrolysis system. The performance of conducting wide bandgap chalcogenide based on CuS can be improved by incorporating various cations, with Mg emerging as the most promising candidate.

Critical Review of Cu-Based Hole Transport Materials for Perovskite Solar Cells: From Theoretical Insights to Experimental Validation.

Despite the remarkable efficiency of perovskite solar cells (PSCs), long-term stability remains the primary barrier to their commercialization. The prospect of enhancing stability by substituting organic transport layers with suitable inorganic compounds, particularly Cu-based inorganic hole-transport materials (HTMs), holds promise due to their high valence band maximum (VBM) aligning with perovskite characteristics. This review assesses the advantages and disadvantages of these five types of Cu-based HTMs.

Direct Observation of Group-V Dopant Substitutional Defects in CdTe Single Crystals.

Point defect chemistry strongly affects the fundamental properties of materials and has a decisive impact on device performance. The Group-V dopant is prominent acceptor species with high hole concentration in CdTe; however, its local atomic structure is still not clear owing to difficulties in definitive measurements and discrepancies between experimental observations and theoretical models. Herein, we report on direct observation of the local structure for the As dopant in CdTe single crystals by the X-ray fluorescence holography (XFH) technique, which is a powerful tool to visualize three-dimensional atomic configurations around a specific element.

Hydrogenated CsAgBiBr for significantly improved efficiency of lead-free inorganic double perovskite solar cell.

Development of lead-free inorganic perovskite material, such as CsAgBiBr, is of great importance to solve the toxicity and stability issues of traditional lead halide perovskite solar cells. However, due to a wide bandgap of CsAgBiBr film, its light absorption ability is largely limited and the photoelectronic conversion efficiency is normally lower than 4.23%.

Unique Photoelectric Properties and Defect Tolerance of Lead-Free Perovskite CsCuI with Highly Efficient Blue Emission.

The lead-free copper-based halide perovskite CsCuI is a promising material that can overcome the toxicity and instability of lead-based halide perovskites, thereby affording remarkable performance in the field of optoelectronics. CsCuI perovskite exhibits blue emission with a very high photoluminescence quantum yield (PLQY). First-principles calculations were used herein to theoretically expound the origins of the high PLQY of CsCuI: (i) the low symmetry of CsCuI breaks the forbidden transition and enables the transition process; (ii) the large transition matrix and high transition rate increase the probability for radiative recombination of CsCuI; (iii) the good defect tolerance broadens the path for thermal relaxation and radiative recombination.

Simple descriptor derived from symbolic regression accelerating the discovery of new perovskite catalysts.

Symbolic regression (SR) is an approach of interpretable machine learning for building mathematical formulas that best fit certain datasets. In this work, SR is used to guide the design of new oxide perovskite catalysts with improved oxygen evolution reaction (OER) activities. A simple descriptor, μ/t, where μ and t are the octahedral and tolerance factors, respectively, is identified, which accelerates the discovery of a series of new oxide perovskite catalysts with improved OER activity.

Disparity of the Nature of the Band Gap between Halide and Chalcogenide Single Perovskites for Solar Cell Absorbers.

Chalcogenide perovskites ABX (A = Ca, Sr, or Ba; B = Ti, Zr, or Hf; and X = O, S, or Se) have been considered as promising candidates for overcoming the stability and toxic issues of halide perovskites. In this work, we unveil the disparity of the nature of the band gap between halide and chalcogenide perovskites. First-principles calculations show that the prototype cubic phase of chalcogenide perovskites exhibits indirect band gaps with the valence band maximum and the conduction band minimum located at R and Γ points, respectively, in the Brillion zone.

Bandgap Engineering of Stable Lead-Free Oxide Double Perovskites for Photovoltaics.

Despite the rapid progress in solar power conversion efficiency of archetype organic-inorganic hybrid perovskite CH NH PbI -based solar cells, the long-term stability and toxicity of Pb remain the main challenges for the industrial deployment, leading to more uncertainties for global commercialization. The poor stabilities of CH NH PbI -based solar cells may not only be attributed to the organic molecules but also the halides themself, most of which exhibit intrinsic instability under moisture and light. As an alternative, the possibility of oxide perovskites for photovoltaic applications is explored here.

Thermodynamic Stability Trend of Cubic Perovskites.

Stability is of central importance in current perovskite solar cell research and applications. Goldschmidt tolerance factor (t) recently provided qualitative guidance for experimentalists to engineer stable ABX perovskite by tuning effective ionic size with mixing cations or anions and for theorists to search emerging perovskites. Through first-principles calculations, we have calculated decomposition energies of 138 perovskite compounds of potential solar cell applications.