25 research outputs found
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