Crystal structure and metallization mechanism of the π-radical metal TED

Abstract

Radical electrons tend to localize on individual molecules, resulting an insulating (Mott-Hubbard) bandgap in the solid state. Herein, we report the crystal structure and intrinsic electronic properties of the first...

Electronic structure and magnetic coupling in selenium substituted pyridine-bridged bisdithiazolyl multifunctional molecular materials

“…73 Indeed, most of the analyses of electron band structure of organic radical-based materials thus far reported are based on simpler models such as extended Hu ¨ckel Theory 55,57,61,62,71,87 or the generalized gradient approximation to density-functional theory. 64,67,68,74,[88][89][90][91][92][93]…”

Exploring Guest-Dependent Photoconductivity in a Donor-Containing Metal–Organic Framework

“…Organic electronics have emerged as a prominent research field in recent decades as they can mitigate the exhaustive usage of precious metals in electronic applications and offer novel functionalities that cannot be achieved in conventional systems. , Materials for organic electronics include conducting polymers, , which exhibit continuously conjugated p-orbitals for long-range charge transport, and molecular cocrystals, , where the packing of donor and acceptor molecules into crystalline solids guarantees efficient spatial hopping of charge carriers. The electrical conductivity of organic conductors can reach 1000 S/cm or higher, confirming the possibility of their incorporation into various electronic applications.…”

“…1,2 Materials for organic electronics include conducting polymers, 3,4 which exhibit continuously conjugated p-orbitals for long-range charge transport, and molecular cocrystals, 5,6 where the packing of donor and acceptor molecules into crystalline solids guarantees efficient spatial hopping of charge carriers. The electrical conductivity of organic conductors can reach 1000 S/cm or higher, 7 confirming the possibility of their incorporation into various electronic applications.…”

Introducing Selenium in Single-Component Molecular Conductors Based on Nickel Bis(dithiolene) Complexes

“…Following years of extensive studies dedicated to conducting molecular materials derived from charge-transfer salts and ion-radical salts, more recent advances relate to the so-called single-component molecular conductors, i.e., highly conducting crystalline systems based on one single molecular entity. Essentially, two approaches were followed in this young domain: molecular radical ( S = 1 / 2 ) species (be they organic molecules − or coordination complexes) or formally closed-shell, neutral dithiolene complexes derived from the extended tetrathiafulvalenedithiolate (TTF) ligand and analogues. − The radical approach (Chart a) assumes that, upon packing, a half-filled conduction band forms, , allowing for metallic conductivity as in the zwitterionic TTF-extended dicarboxylate (TED) radical . This approach is often thwarted by the strong propensity of such radical systems to dimerize (as in the Peierls or spin–Peierls transitions), leading to a semiconducting gap and low conductivity.…”