相关论文: Ferroelectric $\pi$-stacks of molecules with the e…
Electron and hole separate-path transport is theoretically found in the pi-stacked organic layers and columns. This effect might be a solution for the charge recombination problem. The building molecules, named…
Ferroelectric materials can switch their polarization in response to an applied electric field. In this work, ferroelectricity at the single molecule level is proposed and investigated using density functional theory (DFT) calculations.…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB…
To search for high-efficiency narrow-band donor materials to improve the short-circuit current density ($J_{sc}$) of organic solar cells, a series of small molecules based in Bodipy-Triphenylamine were characterized using density functional…
Using the density functional theory calculations, we studied the ferroelectric, electrical and optical properties of series of bias-controllable endohedral fullerenes (TM@C28, TM= Ti-Ni). The important finding is that Cr@C28 has a large…
The possibility to combine and finetune properties of functional molecular materials by chemical design is particularly relevant for organic ferroelectrics. In this work, we investigate a class of organic molecular materials that show…
The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the…
Metal-organic frameworks comprehend a wide class of hybrid organic-inorganic materials with general structure A$_m$BX$_n$, with $A$ and $X$ being organic molecules and B a metal cation. This often results in enhanced structural flexibility…
Two-dimensional (2D) ferroelectrics, which is rare in nature, enable high-density non-volatile memory with low energy consumption. Here, we propose a theory of bilayer stacking ferroelectricity (BSF), in which, two stacked layers of the…
The application of ferroelectric materials (i.e. solids that exhibit spontaneous electric polarisation) in solar cells has a long and controversial history. This includes the first observations of the anomalous photovoltaic effect (APE) and…
Ferroelectricity and metallicity cannot coexist due to the screening effect of conducting electrons, and a large number of stable monolayers with 1T/1T$^{\prime}$ phase lack spontaneous polarization due to inversion symmetry. In this work,…
Considering the coupling between electric polarization and crystal lattice in ferroelectrics, the authors propose a new molecular field theory. It not only includes the classical Weiss Molecular field (WMF), but also the spontaneous…
We review existing manifestations and prospects for ferroelectricity in electronically and optically active carbon-based materials. The focus point is the proposal for the electronic ferroelectricity in conjugated polymers from the family…
The theoretical design of donor chromophores based on triphenylamine and 2-(1,1-dicyanomethylene)rhodanine (\textbf{DCRD-DCRD-2}) is proposed through structural adaptation with several molecular bridges derived from thiophene that can be…
Ferroelectricity can exist in elemental phases as a result of charge transfers between atoms occupying inequivalent Wyckoff positions. We investigate the emergence of ferroelectricity in two-dimensional elemental materials with buckled…
Structural and electronic properties of ferroelectric columnar clusters constructed from benzene-1,3,5-tricarboxylic acid, (B3CA)n, were investigated at the Hartree-Fock level. It is shown that B3CA stacks form helix-shaped molecular tubes…
We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied…
Molecular ferroelectrics have attracted increasing interests over the past decade due to mechanical flexibility, chemical diversity, environmental friendliness, easy-processing, and lightness. The performance of molecular ferroelectrics is…