相关论文: Mildly-Doped Polythiophene with Triflates for Mole…
Recent experiment found a quantum length dependence of oligothiophene molecule conductance at low bias [Xu et al., nano Lett. \textbf{5}, 1491 (2005)], the long molecule has large conductance. By means of a first-principles method we obtain…
We consider the millimeter-wave electrodynamics specific to quasi-two-dimensional conductors and superconductors based on the organic donor molecule BEDT-TTF. Using realistic physical parameters, we examine the current polarizations that…
Composite materials based on Poly(3,4-ethylenedioxythiophene) (PEDOT) and CoFe$_2$O$_4$ magnetic nanoparticles (NP) were synthesized by chemical oxidative polymerization with varying monomer and surfactant (DBSA) concentrations, and were…
The orientation of luminescent molecules in organic light-emitting diodes (OLEDs) strongly influences device performance. However, our understanding of the factors controlling emitter orientation is limited as current measurements only…
The semiconducting properties of regioregular poly(3-hexylthiophene) are characterized by impedance measurements, from 40 Hz to 100 MHz. X-ray diffraction shows the presence of both ordered and disordered regions. The analysis of impedance…
Machine learning models are increasingly applied in materials science, yet their predictive power is often constrained by data scarcity. Here, we show that accurate predictions can be achieved, even with a limited number of training…
Boosting the sensitivity of solid-state gas sensors by incorporating nanostructured materials as the active sensing element can be complicated by interfacial effects. Interfaces at nanoparticles, grains, or contacts may result in non-linear…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional monitoring and quantitative assessment…
Resistive random access memories are promising for non-volatile memory and brain-inspired computing applications. High variability and low yield of these devices are key drawbacks hindering reliable training of physical neural networks. In…
While charge carrier dynamics and thermal management are both keys to the operational efficiency and stability for energy-related devices, experimental techniques that can simultaneously characterize both properties are still lacking. In…
We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational…
For the first time, polyethyleneimine (PEI) doping on multilayer MoS2 field-effect transistors are investigated. A 2.6 times reduction in sheet resistance, and 1.2 times reduction in contact resistance have been achieved. The enhanced…
We present a method to manipulate the final morphology of roll-to-roll slot-die coated poly(3-hexylthiophene) (P3HT) by optically exciting the p-type polymer in solution while coating. Our results provide a comprehensive picture of the…
Poly(3,4-ethylenedioxythiophene) : poly(styrene sulfonic acid (PEDOT:PSS), an optically transparent organic semi-conductor, constitutes a suspension of conducting PEDOT:PSS grains, shelled by an insulating layer of PSS. While a percolation…
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…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
Our study aims at a better control and understanding of the transfer of a complex [DNA supercoiled plasmid - dodecyltrimethylammonium surfactant] layer from a liquid-vapour water interface onto a silicon surface without any additional…
Not only the apparent atomic arrangement but the charge distribution also defines the crystalline symmetry that dictates the electronic and vibrational structures. In this work, we report reversible and direction-controlled chemical doping…
Terahertz (THz) waves are a highly sensitive probe of free carrier concentrations in semiconducting materials. However, most experiments operate in the far-field, which precludes the observation of nanoscale features that affect the…