相关论文: Electronic structure modification of Si-nanocrysta…
In highest quality organic single-crystal field-effect transistors, electron transport occurs in the band-like regime, with the carrier mobility increasing upon lowering temperature. Neither the microscopic nature of this regime, nor why it…
Near Edge X-ray Absorption, Valence and Core-level Photoemission and Density Functional Theory calculations are used to study molecular levels of tetracyano-2,3,5,6-tetrafluoroquinodimethane (F$_4$TCNQ) deposited on Ag(111) and…
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yield the desired functional properties. Here we show how…
In the search for novel organic charge transfer salts with variable charge transfer degree we study the effects of two modifications to the recently synthesized donor-acceptor Tetramethoxypyrene (TMP)-Tetracyanoquinodimethane (TCNQ). One is…
As a methodology for controlling the carrier transport of topological insulators (TI's), a flexible tuning in carrier number on the surface states (SS's) of three dimensional TI's by surface modifications using organic molecules is…
The adsorption of molecules on surfaces affects the surface dipole and thus changes in the work function may be expected. The effect in change of work function is particularly strong if charge between substrate and adsorbate is involved.…
We investigated transport properties of organic heterointerfaces formed by single-crystals of two organic donor-acceptor molecules, tetramethyltetraselenafulvalene (TMTSF) and 7,7,8,8-tetracyanoquinodimethane (TCNQ). Whereas the individual…
We investigate from first-principles many-body theory the role of the donor conjugation length in doped organic semiconductors forming charge-transfer complexes (CTCs) exhibiting partial charge transfer. We consider oligothiophenes (nT)…
It was shown in the recent experiments that the hybrid organic/inorganic resonant structures can provide a flexible materials platform aimed at the design of novel light emitting devices. The applications of hybrid structures for…
Interfaces formed by two different organic semiconductors often exhibit a large conductivity, originating from transfer of charge between the constituent materials. The precise mechanisms driving charge transfer and determining its…
Density functional theory calculations have been carried out to investigate single-layer phosphorene functionalized with two kinds of organic molecules, i.e. an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron acceptor…
The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both…
We show that the recently synthesized charge-transfer material picene/F4TCNQ can be used as a gate-voltage controlled molecular switch. The picene/F4TCNQ system is compared with the extensive characterized anthraquinone-based molecular…
The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
We present an extension and revision of the spectroscopic and structural data of the mixed stack charge transfer (CT) crystal 3,3$^\prime$,5,5$^\prime$-tetramethylbenzidine--tetrafluoro-tetracyanoquinodimethane (TMB-TCNQF4), associated with…
The topological electronic structure plays a central role in the non-trivial physical properties in topological quantum materials. A minimal, hydrogen-atom-like topological electronic structure is desired for researches. In this work, we…
We present a first-principles study based on density functional theory (DFT) on the electronic and structural properties of Ta2NiSe5, a layered transition metal chalcogenide that has been considered as a possible candidate for an excitonic…
Understanding the behavior of 4$f$ electrons in materials containing rare earth elements is one of the fundamental questions within condensed matter physics. In this work the electronic properties of isostructural CeCN$_5$ and TbCN$_5$,…
The electronic and optical properties of the paradigmatic F4TCNQ-doped pentacene in the low-doping limit are investigated by a combination of state-of-the-art many-body \emph{ab initio} methods accounting for environmental screening…