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(ZnO) Cluster Decorated 2D Porous CN Materials as Efficient Solar Cells.
J Phys Chem A
January 2025
College of Physics Science and Technology, Yangzhou University, Yangzhou 225009, China.
Developing high-performance solar cells is a practical way to improve clean energy conversion efficiency. However, the performance of solar cells faces challenges such as fast carrier combination, poor stability, and limited solar light harvesting. Herein, we propose a strategy by decorating periodic holes in two-dimensional (2D) porous carbon-nitrogen (CN) materials with a zero-dimensional (0D) semiconducting (ZnO) cluster.
View Article and Find Full Text PDFExploring the Conformational Space of a Sulfonyl-Based Ionic Liquid on Platinum-Based Mono and Bimetallic Surfaces.
Langmuir
January 2025
Centre for Computational and Data Sciences, Indian Institute of Technology Kharagpur, West Bengal 721302, India.
Understanding the arrangement of ionic liquids at the interface and their interactions with the surface is crucial for enhancing selectivity in heterogeneous reactions for practical applications. In this study, we investigate the nature of the adsorption and structural orientations of a sulfonyl-based ionic liquid on platinum-based mono- and bimetallic (111) surfaces employing replica exchange molecular dynamics and first-principles density functional theory calculations. More than 30 confirmations of the ionic liquid are identified on both monometallic and bimetallic surfaces.
View Article and Find Full Text PDFPutting Charge Transfer Degree as a Bridge Connecting Surface-Enhanced Raman Spectroscopy and Photocatalysis.
Angew Chem Int Ed Engl
January 2025
Jilin University, State Key Laboratory of Supramolecular Structure and Materials, 2699 Qianjin Street, 130012, Changchun, CHINA.
To date, few systematic approach has been established for predicting catalytic performance by analyzing the spectral information of molecules adsorbed on photocatalyst surfaces. Effective charge transfer (CT) between the semiconductor photocatalysts and surface-absorbed molecules is essential for enhancing catalytic activity and optimizing light energy utilization. This study aimed to validate the surface-enhanced Raman spectroscopy (SERS) based on the CT enhancement mechanism in investigating the CT process during semiconductor photocatalytic C-C coupling model reactions.
View Article and Find Full Text PDFA Zn-doped SbTe flexible thin film with decoupled Seebeck coefficient and electrical conductivity band engineering.
Chem Sci
January 2025
Shenzhen Key Laboratory of Advanced Thin Films and Applications, Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, State Key Laboratory of Radio Frequency Heterogeneous Integration, College of Physics and Optoelectronic Engineering, Shenzhen University Shenzhen Guangdong 518060 China
SbTe-based flexible thin films can be utilized in the fabrication of self-powered wearable devices due to their huge potential in thermoelectric performance. Although doping can significantly enhance the power factor value, the process of identifying suitable dopants is typically accompanied by numerous repeating experiments. Herein, we introduce Zn doping into thermally diffused p-type SbTe flexible thin films with a candidate dopant validated using the first-principles calculations.
View Article and Find Full Text PDFFirst-principles study of the effect of Bi content on the photocatalytic performance of bismuth bromide oxide-based catalysts.
Phys Chem Chem Phys
January 2025
Science and Technology on Aerospace Chemical Power Laboratory, Laboratory of Emergency Safety and Rescue Technology, Hubei Institute of Aerospace Chemotechnology, Xiangyang 441003, China.
A comprehensive analysis of BiOBr has been carried out using first-principles density-functional theory (DFT) to explore the electronic structure, energy band structure, and essential properties related to its photocatalytic performance. DFT calculations reveal that BiOBr, BiOBr, BiOBr, BiOBr, BiOBr, and BiOBr have different indirect bandgap values of 2.46 eV, 2.
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