AI Article Synopsis
- The study investigates how the interface dipole influences electronic energy alignment in donor/acceptor interfaces crucial for organic photovoltaics.
- Combining density functional theory (DFT) with ultraviolet photoemission spectroscopy (UPS) and time-of-flight secondary ion mass spectrometry (TOF-SIMS), researchers found a significant interface dipole in the face-on orientation that aligns with UPS measurements, while ruling out charge transfer as the cause.
- The research also reveals that the interfacial structure of the CuPc/C60 bilayer exhibits molecular intermixing, highlighting how the interfacial morphology can impact the characteristics of the interface dipole.
Article Abstract
Interface dipole determines the electronic energy alignment in donor/acceptor interfaces and plays an important role in organic photovoltaics. Here we present a study combining first principles density functional theory (DFT) with ultraviolet photoemission spectroscopy (UPS) and time-of-flight secondary ion mass spectrometry (TOF-SIMS) to investigate the interface dipole, energy level alignment, and structural properties at the interface between CuPc and C60. DFT finds a sizable interface dipole for the face-on orientation, in quantitative agreement with the UPS measurement, and rules out charge transfer as the origin of the interface dipole. Using TOF-SIMS, we show that the interfacial morphology for the bilayer CuPc/C60 film is characterized by molecular intermixing, containing both the face-on and the edge-on orientation. The complementary experimental and theoretical results provide both insight into the origin of the interface dipole and direct evidence for the effect of interfacial morphology on the interface dipole.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jz300744r | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Boosting the energy storage performance of BCZT-based capacitors by constructing a Schottky contact.
Mater Horiz
January 2025
School of Materials Science and Engineering, Shaanxi University of Science and Technology, Xi'an 710021, P. R. China.
Multilayer thin films composed of dielectric BaCaZrTiO (BCZT) and oxygen-deficient BCZT (BCZT-OD) were fabricated on (001)-oriented NSTO substrates using the pulsed laser deposition (PLD) technique. Unlike conventional approaches to energy storage capacitors, which primarily focus on compositional or structural modifications, this study explored the influence of the layer sequence and periodicity. The interface between the NSTO substrate and the BCZT-OD layer forms a Schottky barrier, resulting in electric field redistribution across the sublayers of the BCZT/BCZT-OD//(1P) thin film.
View Article and Find Full Text PDFPerformance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics Simulations.
J Chem Theory Comput
January 2025
Chemical and Materials Physics Graduate Program, Departments of Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical Engineering, University of California, Irvine, Irvine, California 92697, United States.
Molecular dynamics (MD) simulations are essential for understanding molecular phenomena at the atomic level, with their accuracy largely dependent on both the employed force field and sampling. Polarizable force fields, which incorporate atomic polarization effects, represent a significant advancement in simulation technology. The polarizable Gaussian multipole (pGM) model has been noted for its accurate reproduction of ab initio electrostatic interactions.
View Article and Find Full Text PDFDipole Potential of Monolayers with Biologically Relevant Lipid Compositions.
Molecules
December 2024
Coimbra Chemistry Center, Institute of Molecular Sciences (CQC-IMS), University of Coimbra, 3004-535 Coimbra, Portugal.
The membrane dipole potential that arises from the interfacial water and constitutive dipolar groups of lipid molecules modulates the interaction of amphiphiles and proteins with membranes. Consequently, its determination for lipid mixtures resembling the existing diversity in biological membranes is very relevant. In this work, the dipole potentials of monolayers, formed at the air-water interface, from pure or mixed lipids (1-palmitoyl-2-oleoyl--glycero-3-phosphocholine (POPC), 1-palmitoyl-2-oleoyl--glycero-3-phosphoethanolamine (POPE), 1-palmitoyl-2-oleoyl--glycero-3-phosphatidyserine (POPS), sphingomyelin (SpM) and cholesterol) were measured and correlated with the mean area per lipid.
View Article and Find Full Text PDFElectrostatic Harmonization for Superior Charge Extraction at Interface for Stable High-Efficiency FAPbI Quantum Dots Solar Cells.
Small
January 2025
Dalian National Laboratory for Clean Energy, iChEM, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, P. R. China.
Organic-inorganic formamidinium lead triiodide (FAPbI) hybrid perovskite quantum dots (QDs) have garnered considerable attention in the photovoltaic field due to their narrow bandgap, exceptional environmental stability, and prolonged carrier lifetime. Unfortunately, their insulating ligands and surface vacancy defects pose significant obstacles to efficient charge transfer across device interfaces. In this work, an electrostatic harmonization strategy at the interface using a donor-acceptor dipole molecular attachment to achieve enhanced charge separation capabilities on the QD surface is ventured.
View Article and Find Full Text PDFSynthesis, Antimicrobial Activity, DFT, Molecular Docking, and Dynamic Simulations of Trityl Mannopyranoside Derivatives for Potential Antibacterial Agents.
Med Chem
January 2025
Graduate School of NanoBio Sciences, Yokohama City University, 22-2, Seto, Kanazawa-Ku, Yokohama 236-0027, Japan.
Aim: There is an urgent need for new antimicrobial compounds with alternative modes of action for the treatment of drug-resistant bacterial and fungal pathogens.
Background: Carbohydrates and their derivatives are essential for biochemical and medicinal research because of their efficacy in the synthesis of biologically active drugs.
Objective: In the present study, a series of methyl α-D-mannopyranoside (MMP) derivatives (2-6) were prepared via direct acylation, and their biological properties were characterized.
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!