First-principles study of structural, electronic, and optical properties of the rutile TiO2(011)-2×1 surface

2014 ◽  
Vol 621 ◽  
pp. 88-93 ◽  
Author(s):  
Feng Yuan ◽  
Shixiang Lu ◽  
Wenguo Xu ◽  
Haifeng Zhang
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Rutile Tio2 ◽  
Electronic And Optical Properties ◽  
First Principles Study

The First-Principles Study of Electronic and Optical Properties of Co-Cr Co-doped Rutile TiO2

2014 ◽  
Vol 43 (8) ◽  
pp. 816002
Author(s):  
杨志怀 YANG Zhi-huai ◽  
张云鹏 ZHANG Yun-peng ◽  
康翠萍 KANG Cui-ping ◽  
张蓉 ZHANG Rong ◽  
张美光 ZHANG Mei-guang
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Rutile Tio2 ◽  
Electronic And Optical Properties ◽  
First Principles Study ◽  
Co Doped

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

scholarly journals First-principles study on electronic and optical properties of Cu2ZnSiV I4 (VI=S, Se, and Te) quaternary semiconductors

AIP Advances ◽  
2015 ◽  
Vol 5 (5) ◽  
pp. 057111 ◽  
Author(s):  
Xuebiao Zhang ◽  
Dewei Rao ◽  
Ruifeng Lu ◽  
Kaiming Deng ◽  
Dongguo Chen
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic And Optical Properties ◽  
First Principles Study
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