相关论文: Dielectric Spectroscopy on Organic Charge-Transfer…
There is a substantial interest in the heterostructures of semiconducting transition metal dichalcogenides (TMDCs) amongst each other or with arbitrary materials, through which the control of the chemical, structural, electronic,…
We prove that the upper electronic bands of k-phase BEDT-TTF salts are adequately modeled by an half-filled tight-binding lattice with one site per cell. The band parameters are derived from recent ab-initio calculations, getting a very…
Electronic ferroelectricity from charge ordering (CO) is currently a significant issue that has been extensively investigated in the charge/spin frustrated LuFe2O4 system. Chemical substitution and structural layer intercalation have been…
The 2p-3d core hole interaction in the L2,3 absorption spectra of the 3d transition metals is treated within time-dependent density functional theory (TDDFT). A simple three-level model explains the origin of the strong deviations from the…
A simple four-sublattice order-disorder model is developed for description of phase transitions and dielectric properties of the Rochelle salt crystal. The model is developed as a generalization of the semimicroscopic Mitsui model. The…
In strongly correlated organic materials it has been pointed out that charge-ordering could also achieve electronic ferroelectricity at the same critical temperature $T_{co}$. A prototype of such phenomenon are the quasi-one dimensional…
Since the first report of ferroelectricity in nanoscale HfO$_2$-based thin films in 2011, this silicon-compatible binary oxide has quickly garnered intense interest in academia and industry, and continues to do so. Despite its deceivingly…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
The charge transfer compound (BEDT-TTF)$_2$Ag(CF$_3$)$_4$(TCE) crystallizes in three polymorphs with different alternating layers: While a phase with a $\kappa$ packing motif has a low superconducting transition temperature of $T_c=2.6$ K,…
Herein we employed high-resolution spectroscopic techniques in combination with periodic ab initio density functional theory (DFT) calculations to establish the different polarization processes for a porous copper-based MOF, termed HKUST-1.…
The development of high-performance multifunctional polymer-based electronic circuits is a major step towards future flexible electronics. Here, we demonstrate a tunable approach to fabricate such devices based on rationally designed…
The synthesis and design of organic biradicals with tunable singlet-triplet gaps has become the subject of significant research interest, owing to their possible photochemical applications and use in the development of molecular switches…
The switching of electric polarization induced by electric fields -a fundamental functionality of ferroelectrics- is closely associated with the motions of the domain walls that separate regions with distinct polarization directions.…
Transition-metal borides (TMBs) have long attracted attention of the researchers because of their unique mechanical and electrical properties including superconductivity. We have explored the structural, mechanical, electronic, optical, and…
The paper presents a short overview of research into properties of organic materials and structures that could be used in optoelectrical switches, i.e., switches in which changes in electrical properties are triggered by light of…
The temperature dependences of the electric-transport properties of the two-dimensional organic conductors beta"-(BEDT-TTF)2SF5CH2CF2SO3, beta"-(d8-BEDT-TTF)2SF5CH2CF2SO3, and beta"-(BEDT-TTF)2SF5CHFSO3 are measured by dc methods in and…
Using density functional theory (DFT), we investigate mechanical properties of a few 2D metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) having Dirac and flat bands. These porous materials have become a subject of…
Two-dimensional (2D) materials have captured the attention of the scientific community due to the wide range of unique properties at nanometer-scale thicknesses. While significant exploratory research in 2D materials has been achieved, the…
We review some properties of quasi-one-dimensional organic conductors, such as the Bechgaard salts, with an emphasis on aspects related to the crossovers between a Mott insulating state to a metallic state, and crossovers between different…
The key factors determining the emission bandwidth of thermally activated delayed fluorescence (TADF) are investi-gated by combining computational and experimental approaches. To achieve high internal quantum efficiencies (IQEs) in…