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Electronic structure and interfacial features of triphenylamine- and phenothiazine-based hole transport materials for methylammonium lead iodide perovskite solar cells

Recently, great research efforts have been devoted to perovskite solar cells (PSCs) leading to sunlight-to-power conversion efficiencies above 25%. However, several barriers still hinder the full deployment of these devices. Critical issues are related to PCE stability and device lifetimes, which could be improved by targeted engineering of the hole transport material (HTM). Indeed, the HTM is not only responsible for transporting holes and preventing direct contact between the photo-active p...

In Situ Formation of Zwitterionic Ligands: Changing the Passivation Paradigms of CsPbBr3 Nanocrystals

CsPbBr3 nanocrystals (NCs) passivated by conventional lipophilic capping ligands suffer from colloidal and optical instability under ambient conditions, commonly due to the surface rearrangements induced by the polar solvents used for the NC purification steps. To avoid onerous postsynthetic approaches, ascertained as the only viable stability-improvement strategy, the surface passivation paradigms of as-prepared CsPbBr3 NCs should be revisited. In this work, the addition of an extra halide s...

Unexpected Imidazole Coordination to the Dirhodium Center in a Protein Environment: Insights from X-ray Crystallography and Quantum Chemistry

X-ray diffraction data demonstrate that the adduct formed upon the reaction of dirhodium(II,II) tetraacetate with RNase A reacts with imidazole, leading to the formation of an unexpected product with the imidazole that binds the dirhodium center at an equatorial site rather than an axial site. The origin of this result has been dissected using quantum-chemical calculations.

NAi/Li Antisite Defects in the Li1.2Ni0.2Mn0.6O2 Li-Rich Layered Oxide: A DFT Study

First-principles insights on anion redox activity in Na x Fe 1/8 Ni 1/8 Mn 3/4 O 2 : Toward efficient high-energy cathodes for Na-ion batteries

In the search for high-energy cathode materials for Na-ion batteries (NIBs), Fe-doped layered transition metal oxides have been recently proposed as promising systems that can ensure improved reversible capacity at high working voltage. Exploiting the anionic redox chemistry in this class of materials represents a great advance for the energy storage community, but uncontrolled oxidation process can lead to the formation of unbound molecular oxygen, with detrimental effects on overall capacit...

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