First-principles calculation of chalcogen-doped Sr2M2O7 (M=Nb and Ta) for visible light photocatalysis

2022 ◽  
pp. 122905
Author(s):  
Yuan Yuan ◽  
Xue Han ◽  
Hao Dong ◽  
Xin Zhou
Keyword(s):  
Visible Light ◽  
First Principles ◽  
First Principles Calculation ◽  
Visible Light Photocatalysis

Highly efficient NaTaO3 for visible light photocatalysis predicted from first principles

2016 ◽  
Vol 149 ◽  
pp. 97-102 ◽  
Author(s):  
Songjie Li ◽  
Hai Qiu ◽  
Chengduo Wang ◽  
Yufu Sun ◽  
Xueshan Du ◽  
...  
Keyword(s):  
Visible Light ◽  
First Principles ◽  
Visible Light Photocatalysis ◽  
Highly Efficient

Highly active SrTiO3 for visible light photocatalysis: A first-principles prediction

2014 ◽  
Vol 181 ◽  
pp. 5-8 ◽  
Author(s):  
Chengduo Wang ◽  
Hai Qiu ◽  
Tadanobu Inoue ◽  
Qiwen Yao
Keyword(s):  
Visible Light ◽  
First Principles ◽  
Visible Light Photocatalysis ◽  
Highly Active

First-principles study on strontium titanate for visible light photocatalysis

2013 ◽  
Vol 555 ◽  
pp. 141-144 ◽  
Author(s):  
Hongfei Liu ◽  
Huafeng Dong ◽  
Xiuqing Meng ◽  
Fengmin Wu
Keyword(s):  
Visible Light ◽  
Strontium Titanate ◽  
First Principles ◽  
Visible Light Photocatalysis ◽  
First Principles Study

Mono- and Bilayer ZnSnN2 Sheets for Visible-Light Photocatalysis: First-Principles Predictions

2017 ◽  
Vol 121 (46) ◽  
pp. 26063-26068 ◽  
Author(s):  
D. Q. Fang ◽  
X. Chen ◽  
P. F. Gao ◽  
Y. Zhang ◽  
S. L. Zhang
Keyword(s):  
Visible Light ◽  
First Principles ◽  
Visible Light Photocatalysis

Layered Perovskite Sr2Ta2O7 for Visible Light Photocatalysis: A First Principles Study

2013 ◽  
Vol 117 (10) ◽  
pp. 5043-5050 ◽  
Author(s):  
Peng Liu ◽  
Jawad Nisar ◽  
Rajeev Ahuja ◽  
Biswarup Pathak
Keyword(s):  
Visible Light ◽  
First Principles ◽  
Layered Perovskite ◽  
Visible Light Photocatalysis ◽  
First Principles Study

scholarly journals High stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (24) ◽  
pp. 14225-14234
Author(s):  
Kaining Zhang ◽  
Nan Li
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
First Principles ◽  
High Stability ◽  
Visible Light Photocatalysis ◽  
Two Dimensional ◽  
First Principles Study ◽  
Silicon And Germanium

The two-dimensional SiN and GeN semiconductors are expected to become novel photocatalysts for water-splitting.

scholarly journals A first-principles study of anionic (S) and cationic (V/Nb) doped Sr2Ta2O7 for visible light photocatalysis

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 40922-40928 ◽  
Author(s):  
Yuman Peng ◽  
Zuju Ma ◽  
Junjie Hu ◽  
Kechen Wu
Keyword(s):  
Visible Light ◽  
Valence Band ◽  
Conduction Band ◽  
First Principles ◽  
Valence Band Maximum ◽  
Conduction Band Minimum ◽  
Visible Light Photocatalysis ◽  
Band Maximum ◽  
Co Doping ◽  
First Principles Study

In order to utilize the visible light to catalyze water, UV-active Sr2Ta2O7 is engineered via co-doping of S and V/Nb to shift the valence band maximum upward and conduction band minimum downward by approximately 1 eV, respectively.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra
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