相关论文: A hidden bulk polymorph governs charge transport d…

This study benchmarks the GFN family of semiempirical methods (GFN1-xTB, GFN2-xTB, GFN0-xTB, and GFN-FF) against density functional theory (DFT) for the evaluation of optimized molecular geometries and electronic properties of small organic…

Optical neural networks offer a route to low-latency and energy-efficient inference by encoding computation in light propagation. However, most existing implementations rely on planar photonic circuits or discretely spaced diffractive…

We present an approach for time-dependent quantum transport based on a self-consistent non-equilibrium Green function formalism. The technique is applied to a ballistic carbon nanotube transistor in the presence of a time harmonic signal at…

We study the electron transport in metallic carbon nanotubes (CNTs) with realistic defects of different types. We focus on large CNTs with many defects in the mesoscopic range. In a recent paper we demonstrated that the electronic transport…

The two-dimensional (2D) semiconductor indium selenide (InSe) has attracted significant interest due its unique electronic band structure, high electron mobility and wide tunability of its band gap energy achieved by varying the layer…

Organic semi-conductors have unique electronic properties and are important systems both at the fundamental level and also for their applications in electronic devices. In this article we focus on the particular case of rubrene which has…

We use a frequency-dependent electro-optic technique to measure the hole mobility in small molecule organic semiconductors, such as 6,13 bis(triisopropylsilylethynyl)-pentacene. Measurements are made on semiconductor films in bottom gate,…

We report on sliding Charge Density Wave (CDW) in the quasi two-dimensional TbTe$_3$ system probed by coherent x-ray diffraction combined with {\it in-situ} transport measurements. We show that the non-Ohmic conductivity in TbTe$_3$ is made…

The optoelectronic properties of single- and double-wall carbon nanotubes (CNTs) noncovalently functionalized with tetraphenylporphyrins (TPPs) are addressed by dispersion-corrected ab initio calculations. Five CNT species with different…

The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…

Charge and thermal conductivities are the most important parameters of carbon nanomaterials as candidates for future electronics. In this paper we address the effects of Anderson type disorder in long semiconductor carbon nanotubes (CNTs)…

Optical conductivity in molecular semiconductors is suppressed in the terahertz region, featuring the displaced Drude peak that reflects carriers' transient localization (TL) by slow intermolecular vibrations. Meanwhile, recent computations…

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…

Two-dimensional conjugated metal-organic frameworks (2D c-MOFs) are emerging as a unique class of 2D electronic materials. However, intrinsically semiconducting 2D c-MOFs with gaps in the Vis-NIR and high charge carrier mobility have been…

The controlled introduction of covalent sp$^{3}$ defects into semiconducting single-walled carbon nanotubes (SWCNTs) gives rise to exciton localization and red-shifted near-infrared luminescence. The single-photon emission characteristics…

We present a model of charge transport in organic molecular semiconductors based on the effects of lattice fluctuations on the quantum coherence of the electronic state of the charge carrier. Thermal intermolecular phonons and librations…

Large exciton diffusion lengths generally improve the performance of organic semiconductor devices, since they enable energy to be transported farther during the exciton lifetime. However, the physics of exciton motion in disordered organic…

Polymorphs are distinct structural forms of the same compound and offer unique opportunities to tailor material properties without altering chemical composition. In particular, the polymorphs of WO$_3$ have been widely explored for their…

The electronic ground states of transition-metal dichalcogenides are strongly shaped by reduced dimensionality, yet the properties of atomically thin layers remain difficult to probe due to their small size and environmental sensitivity.…

The processability and optoelectronic properties of organic semiconductors can be tuned and manipulated via chemical design. The substitution of the alkyl side chains by oligoethers has recently been successful for applications such as…