Interface-Centric Strategies in Kesterite Solar Cells: Addressing Challenges, solutions, and Future Directions for Efficient Solar-Harvesting Technologies.

As reserves of non-renewable energy sources decline, the search for sustainable alternatives becomes increasingly critical. Next-generation energy materials play a key role in this quest by enabling the manipulation of properties for effective energy solutions and understanding interfaces to enhance energy yield. Studying these interfaces is essential for managing charge transport in optoelectronic devices, yet it presents significant challenges.

Band Degeneracy and Anisotropy Enhances Thermoelectric Performance from SbSiTe to ScSiTe.

The complex interrelationships among thermoelectric parameters mean that design of high-performing materials is difficult. However, band engineering can allow the power factor to be optimized through enhancement of the Seebeck coefficient. Herein, using layered SbSiTe and ScSiTe as model systems, we comprehensively investigate and compare their thermoelectric properties by employing density functional theory combined with semiclassical Boltzmann transport theory.

Li-Site Defects Induce Formation of Li-Rich Impurity Phases: Implications for Charge Distribution and Performance of LiNi MMnO Cathodes (M = Fe and Mg; x = 0.05-0.2).

An understanding of the structural properties that allow for optimal cathode performance, and their origin, is necessary for devising advanced cathode design strategies and accelerating the commercialization of next-generation cathodes. High-voltage, Fe- and Mg-substituted LiNiMnO cathodes offer a low-cost, cobalt-free, yet energy-dense alternative to commercial cathodes. In this work, the effect of substitution on several important structure properties is explored, including Ni/Mn ordering, charge distribution, and extrinsic defects.

Computational Prediction of an Antimony-Based n-Type Transparent Conducting Oxide: F-Doped SbO.

Transparent conducting oxides (TCOs) possess a unique combination of optical transparency and electrical conductivity, making them indispensable in optoelectronic applications. However, their heavy dependence on a small number of established materials limits the range of devices that they can support. The discovery and development of additional wide bandgap oxides that can be doped to exhibit metallic-like conductivity are therefore necessary.

Correction: Lone pair driven anisotropy in antimony chalcogenide semiconductors.

Correction for 'Lone pair driven anisotropy in antimony chalcogenide semiconductors' by Xinwei Wang , , 2022, , 7195-7202, https://doi.org/10.1039/D1CP05373F.

Imperfections are not 0 K: free energy of point defects in crystals.

Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical description of defect formation in crystals has evolved substantially over the past century. Advances in supercomputing hardware, and the integration of new computational techniques such as machine learning, provide an opportunity to model longer length and time-scales than previously possible.

Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide SnSbSI.

Chalcohalide mixed-anion crystals have seen a rise in interest as "perovskite-inspired materials" with the goal of combining the ambient stability of metal chalcogenides with the exceptional optoelectronic performance of metal halides. SnSbSI is a promising candidate, having achieved a photovoltaic power conversion efficiency above 4%. However, there is uncertainty over the crystal structure and physical properties of this crystal family.

Frenkel Excitons in Vacancy-Ordered Titanium Halide Perovskites (CsTiX).

Low-cost, nontoxic, and earth-abundant photovoltaic materials are long-sought targets in the solar cell research community. Perovskite-inspired materials have emerged as promising candidates for this goal, with researchers employing materials design strategies including structural, dimensional, and compositional transformations to avoid the use of rare and toxic elemental constituents, while attempting to maintain high optoelectronic performance. These strategies have recently been invoked to propose Ti-based vacancy-ordered halide perovskites (ATiX; A = CHNH, Cs, Rb, or K; X = I, Br, or Cl) for photovoltaic operation, following the initial promise of CsSnX compounds.

Band versus Polaron: Charge Transport in Antimony Chalcogenides.

Antimony sulfide (SbS) and selenide (SbSe) are emerging earth-abundant absorbers for photovoltaic applications. Solar cell performance depends strongly on charge-carrier transport properties, but these remain poorly understood in SbX (X = S, Se). Here we report band-like transport in SbX, determined by investigating the electron-lattice interaction and theoretical limits of carrier mobility using first-principles density functional theory and Boltzmann transport calculations.

Strong absorption and ultrafast localisation in NaBiS nanocrystals with slow charge-carrier recombination.

I-V-VI ternary chalcogenides are gaining attention as earth-abundant, nontoxic, and air-stable absorbers for photovoltaic applications. However, the semiconductors explored thus far have slowly-rising absorption onsets, and their charge-carrier transport is not well understood yet. Herein, we investigate cation-disordered NaBiS nanocrystals, which have a steep absorption onset, with absorption coefficients reaching >10 cm just above its pseudo-direct bandgap of 1.

Impact of metastable defect structures on carrier recombination in solar cells.

The efficiency of a solar cell is often limited by electron-hole recombination mediated by defect states within the band gap of the photovoltaic (PV) semiconductor. The Shockley-Read-Hall (SRH) model considers a static trap that can successively capture electrons and holes. In reality however, true trap levels vary with both the defect charge state and local structure.

Lone pair driven anisotropy in antimony chalcogenide semiconductors.

Antimony sulfide (SbS) and selenide (SbSe) have emerged as promising earth-abundant alternatives among thin-film photovoltaic compounds. A distinguishing feature of these materials is their anisotropic crystal structures, which are composed of quasi-one-dimensional (1D) [SbX] ribbons. The interaction between ribbons has been reported to be van der Waals (vdW) in nature and SbX are thus commonly classified in the literature as 1D semiconductors.

Understanding the Photocatalytic Activity of LaTiAgSO and LaTiCuSO for Green Hydrogen Production: Computational Insights.

Green production of hydrogen is possible with photocatalytic water splitting, where hydrogen is produced while water is reduced by using energy derived from light. In this study, density functional theory (DFT) is employed to gain insights into the photocatalytic performance of LaTiAgSO and LaTiCuSO-two emerging candidate materials for water splitting. The electronic structure of both bulk materials was calculated by using hybrid DFT, which indicated the band gaps and charge carrier effective masses are suitable for photocatalytic water splitting.

Enhanced visible light absorption in layered CsBiBr through mixed-valence Sn(ii)/Sn(iv) doping.

Lead-free halides with perovskite-related structures, such as the vacancy-ordered perovskite CsBiBr, are of interest for photovoltaic and optoelectronic applications. We find that addition of SnBr to the solution-phase synthesis of CsBiBr leads to substitution of up to 7% of the Bi(iii) ions by equal quantities of Sn(ii) and Sn(iv). The nature of the substitutional defects was studied by X-ray diffraction, Cs and Sn solid state NMR, X-ray photoelectron spectroscopy and density functional theory calculations.

Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber SnSbSI.

Perovskite-inspired materials aim to replicate the optoelectronic performance of lead-halide perovskites, while eliminating issues with stability and toxicity. Chalcohalides of group IV/V elements have attracted attention due to enhanced stability provided by stronger metal-chalcogen bonds, alongside compositional flexibility and ns lone pair cations - a performance-defining feature of halide perovskites. Following the experimental report of solution-grown tin-antimony sulfoiodide (SnSbSI) solar cells, with power conversion efficiencies above 4%, we assess the structural and electronic properties of this emerging photovoltaic material.

Rapid Recombination by Cadmium Vacancies in CdTe.

CdTe is currently the largest thin-film photovoltaic technology. Non-radiative electron-hole recombination reduces the solar conversion efficiency from an ideal value of 32% to a current champion performance of 22%. The cadmium vacancy (V) is a prominent acceptor species in -type CdTe; however, debate continues regarding its structural and electronic behavior.

Perovskite-inspired materials for photovoltaics and beyond-from design to devices.

Lead-halide perovskites have demonstrated astonishing increases in power conversion efficiency in photovoltaics over the last decade. The most efficient perovskite devices now outperform industry-standard multi-crystalline silicon solar cells, despite the fact that perovskites are typically grown at low temperature using simple solution-based methods. However, the toxicity of lead and its ready solubility in water are concerns for widespread implementation.