Band gap reduction in van der Waals layered 2D materials via a de-charge transfer mechanism

Nanoscale ◽  
2018 ◽  
Vol 10 (35) ◽  
pp. 16759-16764 ◽  
Author(s):  
Chunxiao Zhang ◽  
Huaqing Huang ◽  
Xiaojuan Ni ◽  
Yinong Zhou ◽  
Lei Kang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Band Gap ◽  
2D Materials ◽  
Van Der Waals ◽  
Critical Role ◽  
Transfer Mechanism ◽  
Charge Transfer Mechanism

The critical role of de-charge transfer in tuning the band gap of layered 2D materials.

Role of the Electrode Potential in the Charge-Transfer Mechanism of Surface-Enhanced Raman Scattering

2003 ◽  
Vol 107 (47) ◽  
pp. 13143-13149 ◽  
Author(s):  
Juan F. Arenas ◽  
David J. Fernández ◽  
Juan Soto ◽  
Isabel López-Tocón ◽  
Juan C. Otero
Keyword(s):  
Charge Transfer ◽  
Raman Scattering ◽  
Electrode Potential ◽  
Surface Enhanced Raman Scattering ◽  
Transfer Mechanism ◽  
Charge Transfer Mechanism ◽  
Surface Enhanced ◽  
Surface Enhanced Raman ◽  
Enhanced Raman Scattering

Elucidation of charge-transfer SERS selection rules by considering the excited state properties and the role of electrode potential

2017 ◽  
Vol 19 (11) ◽  
pp. 7833-7843 ◽  
Author(s):  
Mozhdeh Mohammadpour ◽  
Mohammad Hassan Khodabandeh ◽  
Lucas Visscher ◽  
Zahra Jamshidi
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Electrode Potential ◽  
Transfer Mechanism ◽  
Selection Rules ◽  
Charge Transfer Mechanism

The charge-transfer mechanism contributing to SERS is investigated by examining the properties of the excited CT-state and contributions of the electrode potential.

Role of Cu-O chains in the charge transfer mechanism in YBa2Cu3O6+x

1992 ◽  
Vol 199 (3-4) ◽  
pp. 251-261 ◽  
Author(s):  
G. Uimin ◽  
J. Rossat-Mignod
Keyword(s):  
Charge Transfer ◽  
Transfer Mechanism ◽  
Charge Transfer Mechanism

scholarly journals Singlet oxygen photogeneration from X–O2 van der Waals complexes: double spin-flip vs. charge-transfer mechanism

2015 ◽  
Vol 17 (43) ◽  
pp. 28565-28573 ◽  
Author(s):  
Alexey V. Baklanov ◽  
Alexandr S. Bogomolov ◽  
Alexandra P. Pyryaeva ◽  
Georgii A. Bogdanchikov ◽  
Sergei A. Kochubei ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Singlet Oxygen ◽  
Van Der Waals ◽  
Transfer Mechanism ◽  
Van Der Waals Complexes ◽  
Charge Transfer Mechanism ◽  
Double Spin ◽  
Spin Flip

The channel of singlet oxygen O2(1Δg) photogeneration from van der Waals complexes of oxygen X–O2 has been investigated to discriminate between two mechanisms based on charge-transfer or double spin-flip transitions.

Role of transition metals in a charge transfer mechanism and oxygen removal in Li1.17Ni0.17Mn0.5Co0.17O2: experimental and first-principles analysis

2018 ◽  
Vol 20 (29) ◽  
pp. 19606-19613 ◽  
Author(s):  
Tanmay Sarkar ◽  
Kunkanadu R. Prakasha ◽  
Mridula Dixit Bharadwaj ◽  
Annigere S. Prakash
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Transfer Mechanism ◽  
Oxygen Binding ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Charge Transfer Mechanism ◽  
A Charge

First principles calculations based on density functional theory were performed to understand the charge transfer mechanism and oxygen binding energy in Li1.17Ni0.17Mn0.5Co0.17O2.

Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using DFT and Machine Learning

2018 ◽  
Author(s):  
Sherif Tawfik ◽  
Olexandr Isayev ◽  
Catherine Stampfl ◽  
Joseph Shapter ◽  
David Winkler ◽  
...  
Keyword(s):  
Machine Learning ◽  
Band Gap ◽  
Density Functional ◽  
2D Materials ◽  
Van Der Waals ◽  
Building Blocks ◽  
Machine Learning Techniques ◽  
Interlayer Distance ◽  
Computational Screening ◽  
Wide Range

Materials constructed from different van der Waals two-dimensional (2D) heterostructures offer a wide range of benefits, but these systems have been little studied because of their experimental and computational complextiy, and because of the very large number of possible combinations of 2D building blocks. The simulation of the interface between two different 2D materials is computationally challenging due to the lattice mismatch problem, which sometimes necessitates the creation of very large simulation cells for performing density-functional theory (DFT) calculations. Here we use a combination of DFT, linear regression and machine learning techniques in order to rapidly determine the interlayer distance between two different 2D heterostructures that are stacked in a bilayer heterostructure, as well as the band gap of the bilayer. Our work provides an excellent proof of concept by quickly and accurately predicting a structural property (the interlayer distance) and an electronic property (the band gap) for a large number of hybrid 2D materials. This work paves the way for rapid computational screening of the vast parameter space of van der Waals heterostructures to identify new hybrid materials with useful and interesting properties.

A 2D/2D S-scheme photo-Fenton catalyst based on ultrathin Bi2MoO6 and Fe2O3 hexagonal nanosheets for efficient tetracycline degradation

2021 ◽  
Vol 11 (8) ◽  
pp. 2948-2956
Author(s):  
Wenliang Wang ◽  
Wenli Zhao ◽  
Huimin Huang ◽  
Ruyao Chen ◽  
Haifeng Shi
Keyword(s):  
Charge Transfer ◽  
Transfer Mechanism ◽  
Charge Transfer Mechanism ◽  
Fenton Catalyst ◽  
Tetracycline Degradation ◽  
Degradation Activity

Fe2O3/Bi2MoO6 heterojunctions exhibit an observably improved photo-Fenton catalytic tetracycline degradation activity, which is accredited to an 2D/2D S-scheme charge transfer mechanism.

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