Here, we formulate a theoretical transport model for disordered organic semiconductors based on the concept of competitive hopping. We demonstrate theoretically that carriers occupying states with higher energy levels have higher probabilities and higher rates of hopping to the transport energy. This model suggests a temperature (T) dependence of mobility (μ) given by lg(μ) ∝ T-n, where the low carrier density and small energetic disorder limitation of the competitive hopping model gives the non-Arrhenius lg(μ) ∝ T-2 relation, and the high carrier density and large energetic disorder limitation gives the Arrhenius type lg(μ) ∝ T-1 relation. The carrier density dependence of carrier mobility is steeper at high carrier density than at low carrier density. These results are well explained by the relative positions of the Fermi level and the equilibrium level as the initial hopping levels. The competitive hopping model successfully explains the trap energy dependence of the carrier mobility for systems with deep traps. The mobility enhancement with increasing trap energy at deep trapping situations can be explained by the increasing contribution to the carrier transport of the hopping between the intrinsic states.
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http://dx.doi.org/10.1039/c9cp01243e | DOI Listing |
Inorg Chem
January 2025
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China.
Atomically precise nanoclusters, distinguished by their unique nuclearity- and structure-dependent properties, hold great promise for applications of energy conversion and electronic transport. However, the relationship between ligands and their properties remains a mystery yet to be unrevealed. Here, the influence of ligands on the electronic structures, optical properties, excited-state dynamics, and transport behavior of ReS dimer clusters with different ligands is explored using density functional theory combined with time-domain nonadiabatic molecular dynamic simulations.
View Article and Find Full Text PDFNanoscale Horiz
January 2025
SEU-FEI Nano-Pico Center, Key Laboratory of MEMS of Ministry of Education, Southeast University, Nanjing 210096, China.
Janus MoSiGeN monolayers exhibit exceptional mechanical stability and high electron mobility, which make them a promising channel candidate for field-effect transistors (FETs). However, the high Schottky barrier at the contact interface would limit the carrier injection efficiency and degrade device performance. Herein, using density functional theory calculations and machine learning methods, we investigated the interfacial properties of the Janus MoSiGeN monolayer and metal electrode contacts.
View Article and Find Full Text PDFSmall
January 2025
College of Materials Science and Engineering, Sichuan University, Chengdu, 610065, P. R. China.
Nickel hydroxide (Ni(OH)) is considered to be one of the most promising electrocatalysts for urea oxidation reaction (UOR) under alkaline conditions due to its flexible structure, wide composition and abundant 3D electrons. However, its slow electrochemical reaction rate, high affinity for the reaction intermediate *COOH, easy exposure to low exponential crystal faces and limited metal active sites that seriously hinder the further improvement of UOR activities. Herein it is reported electrocatalyst composed of rich oxygen-vacancy (O) defects with amorphous SeO-covered Ni(OH) (O-SeO/Ni(OH)).
View Article and Find Full Text PDFAtheroscler Plus
March 2025
Section of Inflammation and Cardiometabolic Diseases, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, USA.
Background And Aims: Vitamin D binding protein (DBP) serves a dual function as a vitamin D carrier and actin scavenger. Free DBP is present in high concentrations in serum, while a smaller pool is bound to lipoproteins like HDL and VLDL. The role of DBP's interaction with lipoproteins remains unclear.
View Article and Find Full Text PDFHeliyon
January 2025
Department of Physics, University of Rajshahi, Rajshahi, 6205, Bangladesh.
The present study focuses on the ground state mechanical, acoustic, thermodynamic and electronic transport properties of NaSbS polymorphs using the density functional theory (DFT) and semi-classical Boltzmann transport theory. The mechanical stability of the polymorphs is affirmed by the calculated elastic tensor. The calculated elastic properties asserted that all the polymorphs exhibit soft, brittle, anisotropic nature containing dominant covalent bonding.
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