The quaternary chalcogenides consisting of earth-abundant elements such as Cu2ZnSnSe4 (CZTSe) have promising electrical and optical properties prompting enormous technological interest. Understanding different types of defects including Cu/Zn ordering is believed to be the key point to tackle technological challenges such as a large open circuit voltage deficit in CZTSe. The Te doped Cu2.2Zn0.8SnSe4-xTex (x = 0.01-0.04) were investigated using X-ray absorption fine structure spectroscopy at the Cu, Zn, and Se K-edges as well as at the Te L3-edge. Cu at the zinc site with anti-site defects and oxygen interstitials are identified. The detailed electronic structure upon Te doping is studied, providing insights into the rich defect chemistry present in this compound.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/d0cp01153c | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Partial directed coherence analysis of resting-state EEG signals for alcohol use disorder detection using machine learning.
Front Neurosci
January 2025
Center of Excellence in Intelligent Engineering Systems (CEIES), Department of Electrical and Computer Engineering, Faculty of Engineering, King Abdulaziz University, Jeddah, Saudi Arabia.
Introduction: Excessive alcohol consumption negatively impacts physical and psychiatric health, lifestyle, and societal interactions. Chronic alcohol abuse alters brain structure, leading to alcohol use disorder (AUD), a condition requiring early diagnosis for effective management. Current diagnostic methods, primarily reliant on subjective questionnaires, could benefit from objective measures.
View Article and Find Full Text PDFDesign Criteria for Active and Selective Catalysts in the Nitrogen Oxidation Reaction.
ACS Phys Chem Au
January 2025
University of Duisburg-Essen, Faculty of Chemistry, Theoretical Catalysis and Electrochemistry, Universitätsstraße 5, Essen 45141, Germany.
The direct conversion of dinitrogen to nitrate is a dream reaction to combine the Haber-Bosch and Ostwald processes as well as steam reforming using electrochemistry in a single process. Regrettably, the corresponding nitrogen oxidation (NOR) reaction is hampered by a selectivity problem, since the oxygen evolution reaction (OER) is both thermodynamically and kinetically favored in the same potential range. This opens the search for the identification of active and selective NOR catalysts to enable nitrate production under anodic reaction conditions.
View Article and Find Full Text PDFExploring the Capability of Mechanically Interlocked Molecules in Anion Recognition: A Computational Insight.
ACS Phys Chem Au
January 2025
Departamento de Química, Universidade Federal de Santa Catarina, Campus Universitário Trindade, 88040-900 Florianópolis, SC, Brazil.
The present study elucidated the role of both hydrogen and halogen bonds, from an electronic structure perspective, in the anion recognition process by the [2]catenane () containing a moiety with hydrogen bond donors entangled with another macrocyclic halogen bond donor. Spherical and nonspherical anions have been employed. The roles of different σ-hole donors have also been considered.
View Article and Find Full Text PDFRed-shifted optical absorption induced by donor-acceptor-donor π-extended dibenzalacetone derivatives.
RSC Adv
January 2025
Programa de Pós-Graduação em Ciência e Engenharia de Materiais, Universidade Federal Rural do Semi-Árido (UFERSA) CEP 59625-900 Mossoró RN Brazil
Chalcones demonstrate significant absorption in the near ultraviolet-visible spectrum, making them valuable for applications such as solar cells, light-emitting diodes, and nonlinear optics. This study investigates four dibenzalacetone derivatives (DBAd), DBA, DBC, DEP, and DMA, examining the impact of electron-donating and electron-withdrawing groups and conjugation elongation on their electronic structure in solvents of varying polarities. Using the Polarizable Continuum Model (PCM) and time-dependent density functional theory (TD-DFT), we characterized the excited states of these compounds.
View Article and Find Full Text PDFNovel D-Ribofuranosyl Tetrazoles: Synthesis, Characterization, In Vitro Antimicrobial Activity, and Computational Studies.
ACS Omega
January 2025
Applied Chemistry and Environment Laboratory, Applied Bioorganic Chemistry Team, Faculty of Science, Ibn Zohr University, Agadir 80000, Morocco.
The goal of this study was to synthesize and evaluate new antimicrobial compounds. We specifically focused on the development of 2,5-disubstituted tetrazole derivatives containing the O-methyl-2,3-O-isopropylidene-(D)-ribofuranoside groups through N-alkylation reactions. The synthesized compounds were characterized using H and C nuclear magnetic resonance (NMR) spectroscopy.
View Article and Find Full Text PDFWant 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!