Effect of Sb-Bi alloying on electron-hole recombination time of CsAgBiBr double perovskite.

The double perovskite material CsAgBiBr, characterized by high stability, low toxicity, and excellent optoelectronic properties, has emerged as a promising alternative to lead-based halide perovskites in photovoltaic applications. However, its photovoltaic conversion efficiency after integration into solar cell devices is less than 3%, significantly lower than that of traditional perovskite solar cells. While alloying methods have been widely applied in the design of photovoltaic materials, their specific role in modulating the lifetime of photo-generated charge carriers in double-perovskite solar cells remains inadequately explored.

The effective prolongation of the excited-state carrier lifetime of CsPbIBr with applying strain.

In recent years, all-inorganic perovskites CsPbX (X = Cl, Br, I) have emerged as excellent candidates for solar cells due to their remarkable thermal stability and suitable bandgaps. Among them, CsPbIBr is a hotspot in perovskite material research currently. Non-radiative electron-hole recombination often leads to significant energy losses, impacting the efficiency of solar cells, so a thorough understanding of carrier recombination mechanisms is crucial.

Rational design and performance prediction of organic photosensitizer based on TATA dye for hydrogen production by photocatalytic decomposition of water.

In comparison to metal complexes, organic photosensitive dyes employed in photocatalytic hydrogen production exhibit promising developmental prospects. Utilizing the organic dye molecule TA+0 as the foundational structure, a series of innovative organic dyes, denoted as TA1-1 to TA2-6, were systematically designed. Employing first-principles calculations, we methodically explored the modifying effects of diverse electron-donating groups on the R1 and R2 positions to assess their application potential.

Novel Dyes Design Based on First Principles and the Prediction of Energy Conversion Efficiencies of Dye-Sensitized Solar Cells.

With the depletion of fossil energy, solar energy has gradually attracted people's attention. Dye-sensitized solar cells have developed rapidly in recent years due to their low cost and high conversion efficiency. In this article, based on the theoretical research on the photovoltaic parameters of DSSCs in the early stages of the research team, we have made an accurate prediction of , , and PCE of C286.

Density functional theory design of double donor dyes and electron transfer on dye/TiO(101) composite systems for dye-sensitized solar cells.

In this work, we designed a series of double donor organic dyes, named ME101-ME106, based on experimentally synthesized dye WD8, and further investigated their electronic structure, the stability of the dye/TiO (101) systems, density of states (DOS) and absorption spectra using density functional theory (DFT) and time-dependent DFT (TDDFT). The molar extinction coefficients of all designed dyes are higher than WD8. It's fascinating that ME106 exhibits a smallest energy gap and 75 nm redshifts compared to WD8.

Function of CN group in organic sensitizers: The first principle study.

The cyano group (CN) of the acceptor in organic sensitizers plays an important role for highly efficient dye-sensitized solar cells. In this paper, three 5, 6-difluoro-2,1,3-benzothiadiazole (DFBTD) organic molecules with different number of CN units, named ME15, ME16 and ME17, were investigated by the density functional theory (DFT) and time-dependent DFT (TDDFT). We analyzed the CNs effects on the electronic structures, optical properties, adsorption modes and electron transfer and injection.

TDDFT screening auxiliary withdrawing group and design the novel D-A-π-A organic dyes based on indoline dye for highly efficient dye-sensitized solar cells.

Based on the experimentally synthesized dye JZ145, we designed a series of novel D-A-π-A dyes SPL201-SPL211 with different π-conjugated bridges and a new auxiliary withdrawing group for highly efficient dye-sensitized solar cells (DSSCs) using density functional theory (DFT) and time-dependent DFT(TDDFT). The molecular structures, energy levels, absorption spectra, light-harvesting efficiency (LHE), driving force of injection(ΔGinj) and regeneration(ΔGreg), electron dipole moment (μnormal) and lifetime of the first excited state(τ) were all scrutinized in details. Results reveal that the additional withdrawing group A2 and the π-conjugated group di-η-hexyl-substituted cyclopentadithiophene (CPDT) are more promising functional groups for the organic dyes with D-A-π-A structure.