相关论文: Ab initio study of charge doping effect on 1D poly…
This comprehensive study delves into the intricate interplay between protons and organic polymers, offering insights into proton therapy in cancer treatment. Focusing on the influence of the spatial electron density distribution on stopping…
The electron doping of undoped high-$T_c$ cuprates via the transfer of charge from manganites (or other oxides) using heterostructure geometries is here theoretically discussed. This possibility is mainly addressed via a detailed analysis…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
The electrochemical doping transformation in organic semiconductor devices is studied in application to light-emitting cells. It is shown that the device performance can be significantly improved by utilizing new fundamental properties of…
Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the…
A novel diad composed of a diaminoterephthalate scaffold, covalently linked to a Fullerene derivative, is explored as a nanosized charge separation unit powered by solar energy. Its opto-electronic properties are studied and the charge…
The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is…
Doping change and distortion effect on the double-exchange ferromagnetism are studied within a simplified double-exchange model. The presence of distortion is modelled by introducing the Falicov-Kimball interaction between itinerant…
Graphene is known as the strongest 2D material in nature, yet we show that moderate charge doping of either electrons or holes can further enhance its ideal strength by up to ~17%, based on first principles calculations. This unusual…
As a two-dimensional material with a hollow hexatomic ring structure, N\'eel-type anti-ferromagnetic (AFM) GdI3 can be used as a theoretical model to study the effect of electron doping. Based on first-principles calculations, we find that…
An intrinsic physical mechanism, based on the doping evolution of the Fermi surface (FS), is explored to reconcile the contradictory experimental results on the superconducting (SC) pairing symmetry in electron-doped cuprates. It is argued…
We use first-principles density functional theory to investigate how the polar distortion is affected by doping in multiferroic hexagonal yttrium manganite, h-YMnO$_3$. While the introduction of charge carriers tends to suppress the polar…
We investigate the pseudo-Casimir force acting between two charged surfaces confining a single polyelectrolyte chain with opposite charge. We expand the exact free energy to the second order in the local electrostatic field as well as the…
The one-loop polarization function of graphene has been calculated at zero temperature for arbitrary wavevector, frequency, chemical potential (doping), and band gap. The result is expressed in terms of elementary functions and is used to…
We study the interplay of intrinsic-electronic and environmental factors on long-range charge transport across molecular chains with up to $N\sim 80$ monomers. We describe the molecular electronic structure of the chain with a tight-binding…
We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and MoS$_2$ to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent…
The transport of biomolecules, drugs, or reactants encapsulated inside stimuli-responsive polymer networks in aqueous media is fundamental for many material and environmental science applications, including drug delivery, biosensing,…
Bi$_2$Se$_3$ is one of the most promising topological insulators, but it suffers from intrinsic n-doping due to Se-vacancies, which shifts the Fermi level into the bulk conduction band, leading to topologically trivial carriers. Recently it…
The microscopic coexistence of ferroelectricity and ferromagnetism in solids remains a fundamental challenge in condensed matter physics, with far-reaching implications for multifunctional materials and next-generation electronic devices.…
Inelastic electron scattering is applied to investigate the impact of potassium intercalation on the charge carrier plasmon energy and dispersion in the charge-density wave (CDW) bearing compound 2H-tantalum-diselenide. We observe an…