Simulation and Theory of Classical Spin Hopping on a Lattice

The behavior of spin for incoherently hopping carriers is critical to understand in a variety of systems such as organic semiconductors, amorphous semiconductors, and muon-implanted materials. This work specifically examined the spin relaxation of hopping spin/charge carriers through a cubic lattice in the presence of varying degrees of energy disorder when the carrier spin is treated classically and random spin rotations are suffered during the hopping process (to mimic spin–orbit coupling effects) instead of during the wait time period (which would be more appropriate for hyperfine coupling). The problem was studied under a variety of different assumptions regarding the hopping rates and the random local fields. In some cases, analytic solutions for the spin relaxation rate were obtained. In all the models, we found that exponentially distributed energy disorder led to a drastic reduction in spin polarization losses that fell nonexponentially.

A High-k and Low Energy-disorder Spiro-nanopolymer Semiconductor

<p></p><p>Gridization become the rising toolbox of cross-scale chemistry that update the organic pi-conjugated polymers into nano-polymers with a nano-scale persistence length that offer the cornerstone to overcome the molecular limitation for the high-performance fourth-generation semiconductors. In this work, spiro-polygridization indeed exhibit the ultralong persistence length of ~41 nm with the extraordinary semiconducting behaviors such as a hole mobility of 3.94 × 10^-3 cm² V^-1 s^-1 and an ultralow energy disorder (<50 meV) as well as the high dielectric constant (<i>k</i> = 8.43). Gridochemistry open a way to organic intelligent multimedia facing organic intelligence.</p><p></p>

A High-k and Low Energy-disorder Spiro-nanopolymer Semiconductor

<p></p><p>Gridization become the rising toolbox of cross-scale chemistry that update the organic pi-conjugated polymers into nano-polymers with a nano-scale persistence length that offer the cornerstone to overcome the molecular limitation for the high-performance fourth-generation semiconductors. In this work, spiro-polygridization indeed exhibit the ultralong persistence length of ~41 nm with the extraordinary semiconducting behaviors such as a hole mobility of 3.94 × 10^-3 cm² V^-1 s^-1 and an ultralow energy disorder (<50 meV) as well as the high dielectric constant (<i>k</i> = 8.43). Gridochemistry open a way to organic intelligent multimedia facing organic intelligence.</p><p></p>

Polaritons and excitons: Hamiltonian design for enhanced coherence

The primary questions motivating this report are: Are there ways to increase coherence and delocalization of excitation among many molecules at moderate electronic coupling strength? Coherent delocalization of excitation in disordered molecular systems is studied using numerical calculations. The results are relevant to molecular excitons, polaritons, and make connections to classical phase oscillator synchronization. In particular, it is hypothesized that it is not only the magnitude of electronic coupling relative to the standard deviation of energetic disorder that decides the limits of coherence, but that the structure of the Hamiltonian—connections between sites (or molecules) made by electronic coupling—is a significant design parameter. Inspired by synchronization phenomena in analogous systems of phase oscillators, some properties of graphs that define the structure of different Hamiltonian matrices are explored. The report focuses on eigenvalues and ensemble density matrices of various structured, random matrices. Some reasons for the special delocalization properties and robustness of polaritons in the single-excitation subspace (the star graph) are discussed. The key result of this report is that, for some classes of Hamiltonian matrix structure, coherent delocalization is not easily defeated by energy disorder, even when the electronic coupling is small compared to disorder.

Penggunaan Teori Perturbasi untuk Menentukan Tingkat Energi Partikel pada Kotak Potensial Tiga Dimensi

<p><em>Hamiltonian a known system in many matters does not guarantee that the equation can be resolved, e.g. due to minor disturbances such as electric fields or magnetic fields that can lead to slight changes in energy and its particle functions, for such issues it should be used disorder theory (perturbation theory). The perturbation theory can determine how much the result of the presence of disruption to energy levels and Eigen's functions. The energy possessed by particles in addition to being influenced by quantum numbers (n_x, n_y and n_z) and the size of the potential box are also influenced by interference in the form of magnetic energy produced due to the motion of particles (electrons) in the core intrinsic magnetic field (proton) which affects the energy value does not appear due to the value of this magnetic energy disorder is very small, while for interference that is an extrinsic magnetic energy has shown a 10 (Tesla). The wider the size of the box then the energy that the particles have is smaller so that the energy level and the particle energy spectrum in the potential box will appear continuous. It can be concluded that the particle energy level relies on the length of the potential box, the quantum number of particles, and also the interference that particles have. </em></p>

The Influence of Sorbitol Doping on Aggregation and Electronic Properties of PEDOT:PSS: A Theoretical Study

Many organic electronics applications such as organic solar cells or thermoelectric generators rely on PEDOT:PSS as a conductive polymer that is printable and transparent. It was found that doping PEDOT:PSS with sorbitol enhances the conductivity through morphological changes. However, the microscopic mechanism is not well understood. In this work, we combine computational tools with machine learning to investigate changes in morphological and electronic properties of PEDOT:PSS when doped with sorbitol. We find that sorbitol improves the alignment of PEDOT oligomers, leading to a reduction of energy disorder and an increase in electronic couplings between PEDOT chains. The high accuracy (r2 > 0.9) and speed up of energy level predictions of neural networks compared to density functional theory enables us to analyze HOMO energies of PEDOT oligomers as a function of time. We find a surprisingly low degree of static energy disorder compared to other organic semiconductors. This finding might help to better understand the microscopic origin of the high charge carrier mobility of PEDOT:PSS in general and potentially help to design new conductive polymers.

The Influence of Sorbitol Doping on Aggregation and Electronic Properties of PEDOT:PSS: A Theoretical Study

Many organic electronics applications such as organic solar cells or thermoelectric generators rely on PEDOT:PSS as a conductive polymer that is printable and transparent. It was found that doping PEDOT:PSS with sorbitol enhances the conductivity through morphological changes. However, the microscopic mechanism is not well understood. In this work, we combine computational tools with machine learning to investigate changes in morphological and electronic properties of PEDOT:PSS when doped with sorbitol. We find that sorbitol improves the alignment of PEDOT oligomers, leading to a reduction of energy disorder and an increase in electronic couplings between PEDOT chains. The high accuracy (r2 > 0.9) and speed up of energy level predictions of neural networks compared to density functional theory enables us to analyze HOMO energies of PEDOT oligomers as a function of time. We find a surprisingly low degree of static energy disorder compared to other organic semiconductors. This finding might help to better understand the microscopic origin of the high charge carrier mobility of PEDOT:PSS in general and potentially help to design new conductive polymers.