Electronic structures of anatase (TiO2)1−x(TaON)x solid solutions: a first-principles study

2015 ◽  
Vol 17 (27) ◽  
pp. 17980-17988 ◽  
Author(s):  
Wenqiang Dang ◽  
Hungru Chen ◽  
Naoto Umezawa ◽  
Junying Zhang
Keyword(s):  
Crystal Structure ◽  
Solid Solutions ◽  
First Principles ◽  
Electronic Structures ◽  
Anatase Tio2 ◽  
Band Gaps ◽  
High Concentration ◽  
First Principles Study

Solid solutions (TiO2)1−x(TaON)x (0 ≤ x ≤ 1) within an anatase crystal structure have substantially narrower band gaps than pristine TiO2. Incorporation of high-concentration N by the strategy of introducing Ta along with N for the sake of carrier compensation is promising to overcome the difficulty in N-doped TiO2.

scholarly journals First-principles study on the electronic structures and absorption spectra of Sm-N codoped anatase TiO2

2012 ◽  
Vol 61 (16) ◽  
pp. 167103
Author(s):  
Li Cong ◽  
Hou Qing-Yu ◽  
Zhang Zhen-Duo ◽  
Zhao Chun-Wang ◽  
Zhang Bing
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
Electronic Structures ◽  
Anatase Tio2 ◽  
First Principles Study

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 Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

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