相关论文: Frontier orbitals control dynamical disorder in mo…

We study the effect of structural disorder on the transition from the bound states in the continuum (BICs) to quasi-BICs by the example of the periodic photonic structure composed of two layers of parallel dielectric rods. We uncover the…

Mesoscopic conductors are electronic systems of sizes in between nano- and micrometers, and often of reduced dimensionality. In the phase-coherent regime at low temperatures, the conductance of these devices is governed by quantum…

We study electronic transport in graphene nanoribbons with rough edges. We first consider a model of weak disorder that corresponds to an armchair ribbon whose width randomly changes by a single unit cell size. We find that in this case,…

In two dimensions chaotic level-statistics is expected for massless Dirac fermions in the presence of disorder. For weakly disordered graphene flakes with zigzag edges the obtained level-spacing distribution in the Dirac region is neither…

We demonstrate a new class of molecules for exceptional performance in molecular electronics and spintronics. Phenalenyl-based radicals are stable radicals whose electronic properties can be tuned readily by heteroatom substitution. We…

Photonic crystals are extremely sensitive to structural disorder even to the point of completely losing their functionalities. While on one side this can be detrimental for applications in traditional optical devices, on the other side, it…

Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…

Doped organic semiconductors are critical to emerging device applications, including thermoelectrics, bioelectronics, and neuromorphic computing devices. It is commonly assumed that low conductivities in these materials result primarily…

We investigate electron transport through azulene molecule with four distinct electrode contact geometries using the non-equilibrium Green's function formalism within the tight-binding Hamiltonian. Employing the Q-matrix approach, we…

The surface molecular doping of organic semiconductors can play an important role in the development of organic electronic or optoelectronic devices. Single-crystal rubrene remains a leading molecular candidate for applications in…

Phosphorene is a single elemental two-dimensional semiconductor that has quickly emerged as a high mobility material for transistors and optoelectronic devices. In addition, being a 2D material, it can sustain high levels of strain,…

The dynamic disorder model for charge carrier transport in organic semiconductors has been extensively studied in recent years. Although it is successful on determining the value of bandlike mobility in the organic crystalline materials,…

Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…

We study dense mixtures of passive and active self-aligning disks with isotropic or anisotropic mobility. We find that the passive fraction controls an order-disorder transition that is continuous in the isotropic case and discontinuous in…

Understanding the interaction between dopants and semiconductor-oxide interfaces is an increasingly important concern in the drive to further miniaturize modern transistors. To this end, using a combination of first-principles…

We study the dynamics of Dirac and Weyl electrons in disordered point-node semimetals. The ballistic feature of the transport is demonstrated by simulating the wave-packet dynamics on lattice models. We show that the ballistic transport…

We investigate several control strategies for the transport of an excitation along a spin chain. We demonstrate that fast, high fidelity transport can be achieved using protocols designed with differentiable programming. Building on this,…

Magic-angle twisted bilayer graphene is a tunable material with remarkably flat energy bands near the Fermi level, leading to fascinating transport properties and correlated states at low temperatures. However, grown pristine samples of…

Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials, but much less so for organic semiconductors (OSs). These materials present a challenge because…

Protein phase transitions govern numerous diseases, including neurodegenerative disorders such as Parkinson's and Alzheimer's. In Parkinson's disease, distinct species of the protein alpha-synuclein undergo phase transitions from highly…