Tuning electronic structure of BaTiO3 for enhanced photocatalytic performance using cation-anion codoping: A first-principles study

2021 ◽  
Author(s):  
Yumeng Fo ◽  
Yanxia Ma ◽  
Hao Dong ◽  
Xin Zhou
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Functional Study ◽  
Density Functional Study ◽  
First Principles Study ◽  
Hybrid Density Functional

Codoping with cation and anion is found to be an effective approach to tailor the electronic structures of semiconductor-based photocatalysts. In this work, a systematic hybrid density functional study has...

A hybrid density functional study on the visible light photocatalytic activity of (Mo,Cr)–N codoped KNbO3

2015 ◽  
Vol 17 (43) ◽  
pp. 28743-28753 ◽  
Author(s):  
Guangzhao Wang ◽  
Hong Chen ◽  
Yang Li ◽  
Anlong Kuang ◽  
Hongkuan Yuan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photocatalytic Activity ◽  
Visible Light ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Functional Study ◽  
Redox Level ◽  
Hybrid Density Functional ◽  
Decomposition Of Water ◽  
Visible Light Photocatalytic

To improve the photocatalytic performance of KNbO3 for the decomposition of water into hydrogen and oxygen, the electronic structure of KNbO3 should be modified to have a suitable bandgap with band edge positions straddling the water redox level so as to sufficiently absorb visible light.

Energetics of native defects in anatase TiO2: a hybrid density functional study

2016 ◽  
Vol 18 (43) ◽  
pp. 30040-30046 ◽  
Author(s):  
Adisak Boonchun ◽  
Pakpoom Reunchan ◽  
Naoto Umezawa
Keyword(s):  
Electronic Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Study ◽  
Native Defects ◽  
Density Functional Study ◽  
Hybrid Density Functional

The energetics and electronic structures of native defects in anatase TiO2 are comprehensively studied using hybrid density functional calculations.

scholarly journals First principles study of the atomic layer deposition of alumina by TMA–H2O-process

2015 ◽  
Vol 17 (26) ◽  
pp. 17322-17334 ◽  
Author(s):  
Timo Weckman ◽  
Kari Laasonen
Keyword(s):  
Atomic Layer Deposition ◽  
First Principles ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Atomic Layer ◽  
Functional Study ◽  
Density Functional Study ◽  
First Principles Study ◽  
Layer Deposition

A comprehensive density functional study on the reaction mechanisms during the atomic layer deposition of alumina via trimethylaluminium–waterprocess.

scholarly journals Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

2016 ◽  
Vol 18 (39) ◽  
pp. 27226-27231 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolyte ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nasicon Type

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12.

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