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Because of its thermal stability, lead-free composition, and nearly ideal optical and electronic properties, the orthorhombic CsSnI3 perovskite is considered promising as a light absorber for lead-free all-inorganic perovskite solar cells. However, the susceptibility of this three-dimensional perovskite toward oxidation in air has limited the development of solar cells based on this material. Here, we report the findings of a computational study which identifies promising RbyCs1–ySn(BrxI1–x)3 perovskites for solar cell applications, prepared by substituting cations (Rb for Cs) and anions (Br for I) in CsSnI3. We show the evolution of the material electronic structure as well as its thermal and structural stabilities upon gradual substitution. Importantly, we demonstrate how the unwanted yellow phase can be suppressed by substituting Br for I in CsSn(BrxI1–x)3 with x ≥ 1/3. We predict that substitution of Rb for Cs results in a highly homogeneous solid solution and therefore an improved film quality and applicability in solar cell devices.

Hydrogen interaction with ruthenium is of particular importance for the ruthenium-capped multilayer reflectors used in extreme ultraviolet (EUV) lithography. Hydrogen causes blistering, which leads to a loss of reflectivity. This problem is aggravated by tin. This study aims to uncover the mechanism via which tin affects the hydrogen uptake, with a view to mitigation. We report here the results of a study of hydrogen interaction with the ruthenium surface in the presence of tin using Density Functional Theory and charge density analyses. Our calculations show a significant drop in the energy barrier to hydrogen penetration when a tin atom or a tin hydride molecule (SnHx) is adsorbed on the ruthenium surface; the barrier has been found to drop in all tested cases with tin, from 1.06 eV to as low as 0.28 eV in the case of stannane (SnH4). Analyses show that, due to charge transfer from the less electronegative tin to hydrogen and ruthenium, charge accumulates around the diffusing hydrogen atom and near the ruthenium surface atoms. The reduced atomic volume of hydrogen, together with the effect of electron–electron repulsion from the ruthenium surface charge, facilitates subsurface penetration. Understanding the nature of tin’s influence on hydrogen penetration will guide efforts to mitigate blistering damage of EUV optics. It also holds great interest for applications where hydrogen penetration is desirable, such as hydrogen storage.

Abstract:We have used 3-D optical modelling to investigate light management concepts based on periodic textures and material optimization for photovoltaic devices based on Cu(In,Ga)Se 2 (CIGS) absorber material. At first, calibration of the software based on the characterization of a reference (1500-nm thick) CIGS device was carried out. The effects of 1-D and 2-D symmetric gratings on the cell were then investigated, showing significant improvement in anti-reflection effect and in absorptance in the active layer, achieved by excitation of guided modes in the absorber. In addition, device configurations endowed with alternative back reflector and front transparent conductive oxide (TCO) were tested with the goal to quench parasitic absorption losses at front and back side. The use of In 2 O 3 :H (IOH) as front and back TCO, combined with an optimized 2-D grating structure, led to a 25% increase of the optical performance with respect to an equally-thick flat device. Most of the performance increase was kept when the absorber thickness was reduced from 1500 nm to 600 nm.

A monolayer of Sn makes the Ru surface more permeable to H, but more layers inhibit H penetration.