2-Methoxy­naphthalene-1-carbaldehyde

In the title compound, C12H10O2, the aldehyde and meth­oxy groups are slightly twisted around the single bonds that join them to the naphthalene ring system. In the crystal structure, mol­ecules are linked through inter­molecular C—H⋯O hydrogen bonds, forming chains running along the c axis

Bis(2-imino­methyl-5-methoxy­phenolato)nickel(II)

The title compound, [Ni(C8H8NO2)2], is a centrosymmetric mononuclear nickel(II) complex. The NiII ion, lying on an inversion centre, is four-coordinated in a square-planar geometry by two phenolate O and two imine N atoms from two symmetry-related 2-imino­methyl-5-methoxy­phenolate ligands. In the crystal, mol­ecules are linked into corrugated layers parallel to (100) by N—H⋯O hydrogen bonds

2-Chloro-N′-[(E)-(2-meth­oxy-1-naphth­yl)methyl­ene]benzohydrazide

In the mol­ecule of the title Schiff base compound, C19H15ClN2O2, the dihedral angle between the benzene ring and naphthyl ring system is 77.1 (2)°. In the crystal structure, centrosymmetrically related mol­ecules are linked into dimers through pairs of inter­molecular N–H⋯O hydrogen bonds, generating rings of graph set R 2 2(8)

Bis[4-chloro-2-(imino­meth­yl)phenolato]copper(II)

In the title mononuclear copper(II) complex, [Cu(C7H5ClNO)2], the Cu atom, situated on an inversion center, is four-coordinated, in a slightly distorted square-planar geometry, by the N- and O-donor atoms of two symmetry-related 4-chloro-2-(imino­meth­yl)phenolate Schiff base ligands

{2,2′-[Cyclo­hexane-1,2-diylbis(nitrilo­methyl­idyne)]diphenolato}nickel(II)

In the title mononuclear nickel(II) complex, [Ni(C20H20N2O2)], the Ni atom is four-coordinated in a square-planar geometry by the four donor atoms of the Schiff base ligand. The dihedral angle between the two benzene rings is 9.4 (2)°. The cyclo­hexyl group adopts a C-form chair conformation

Design of High-Performance Lead-Free Quaternary Antiperovskites for Photovoltaics via Ion Type Inversion and Anion Ordering.

peer reviewedThe emergence of halide double perovskites significantly increases the compositional space for lead-free and air-stable photovoltaic absorbers compared to halide perovskites. Nevertheless, most halide double perovskites exhibit oversized band gaps (>1.9 eV) or dipole-forbidden optical transition, which are unfavorable for efficient single-junction solar cell applications. The current device performance of halide double perovskite is still inferior to that of lead-based halide perovskites, such as CH3NH3PbI3 (MAPbI3). Here, by ion type inversion and anion ordering on perovskite lattice sites, two new classes of pnictogen-based quaternary antiperovskites with the formula of X6B2AA' and X6BB'A2 are designed. Phase stability and tunable band gaps in these quaternary antiperovskites are demonstrated based on first-principles calculations. Further photovoltaic-functionality-directed screening of these materials leads to the discovery of 5 stable compounds (Ca6N2AsSb, Ca6N2PSb, Sr6N2AsSb, Sr6N2PSb, and Ca6NPSb2) with suitable direct band gaps, small carrier effective masses and low exciton binding energies, and dipole-allowed strong optical absorption, which are favorable properties for a photovoltaic absorber material. The calculated theoretical maximum solar cell efficiencies based on these five compounds are all larger than 29%, comparable to or even higher than that of the MAPbI3 based solar cell. Our work reveals the huge potential of quaternary antiperovskites in the optoelectronic field and provides a new strategy to design lead-free and air-stable perovskite-based photovoltaic absorber materials

Aqua{5,5′-dimethoxy-2,2-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}nickel(II)

The title mononuclear nickel(II) complex, [Ni(C18H18N2O4)(H2O)], possesses crystallographic mirror symmetry. The Ni atom is five-coordinated in a square-pyramidal geometry, with two imine N and two phenolate O atoms of the Schiff base ligand in the square plane, and the water O atom in the axial position. In the crystal, the molecules are linked via intermolecular O—H...O hydrogen bonds, forming chains along the a axis