Electronic structure and absolute band edge position of tetragonal AgInS2 photocatalyst: A hybrid density functional study

2015 ◽  
Vol 40 ◽  
pp. 446-452 ◽  
Author(s):  
Jianjun Liu ◽  
Enda Hua
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Band Edge ◽  
Functional Study ◽  
Density Functional Study ◽  
Hybrid Density Functional ◽  
Band Edge Position

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...

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