- 标题
- 摘要
- 关键词
- 实验方案
- 产品
-
Polarons, bipolarons, and absorption spectroscopy of PEDOT
摘要： Electronic structure and optical absorption spectra of poly(3,4-ethylenedioxythiophene) (PEDOT) for different oxidation levels were studied using density functional theory (DFT) and time-dependent DFT. It is shown that the DFT-based predictions for the polaronic and bipolaronic states and the nature of corresponding optical transitions are qualitatively different from the widely used traditional picture based on semi-empirical pre-DFT approaches that still dominate the current literature. Based on the results of our calculations, the experimental Vis/NIR absorbance spectroscopy and the electron paramagnetic resonance spectroscopy are re-examined and a new interpretation of the measured spectra and the spin signal which is qualitatively different from the traditional interpretation is provided. The findings and conclusions concerning the nature of polaronic and bipolaronic states, band structure and absorption spectra presented for PEDOT, are generic for a wide class of conducting polymers (such as polythiophenes and their derivatives) that have similar structure of monomer units.
关键词： Vis/NIR absorbance spectroscopy,PEDOT,conducting polymers,Polarons,electron paramagnetic resonance spectroscopy,bipolarons
更新于2025-09-04 15:30:14
-
Ultrathin Carbon Nitride with Atomic-Level Intra-Plane Implantation of Graphited Carbon Ring Domain for Superior Photocatalytic Activity in Visible/Near-Infrared Region
摘要： Efficient photocarrier transfer and sufficient light absorption play a crucial role in improving photocatalytic H2 evolution activity. Hence, we report a conceptual design of ultrathin carbon nitride intra-plane implanted with graphited carbon ring domain (CN-GP) via thermal polymerization of polyvinyl butyral and melamine membrane, displaying obvious disparities in the decoration type compared with the adsorption of graphene on the bulk g-C3N4 surface. This unique intra-plane heterostructural CN-GP can greatly sheathe the visible/near-infrared light range, expedite electron-hole pair separation and weaken the barrier of the photocarrier transfer through their suitable energy band structures and in-built electric felds. Consequently, the CN-GP displayed remarkable photocatalytic activity under visible/near-infrared illumination by acquiring a H2 production rate of 11.33 mmol g-1 h-1, and even showed near-infrared-drived photocatalytic activity. This work presents an effective way for the rational fabrication of g-C3N4-based materials for broad-spectrum-driven photocatalysis.
关键词： Intra-plane implantation,Hydrogen production,Vis-NIR,Graphitic carbon nitride,Inter-plane decoration
更新于2025-09-04 15:30:14