Electronic Structure and Optical Properties of BiOI as a Photocatalyst Driven by Visible Light
Abstract
:1. Introduction
2. Results and Discussion
2.1. Optimized Structure
2.2. Electronic Structure
2.3. Optical Properties
3. Computational Methods
4. Conclusions
Supplementary Materials
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Method | Crystallographic Parameters | Fractional Coordinates of Atoms | Bond Lengths (Å) | |||||
---|---|---|---|---|---|---|---|---|
a and b (Å) | c (Å) | V (Å 3) | O | I | Bi | Bi–O | Bi–I a | |
GGA | 3.9900 | 9.4984 | 151.2155 | (0, 0, 0) | (0, 0.5, 0.6760) | (0, 0.5, 0.1294) | 2.3431 | 3.3370, 5.1920 |
GGA + U | 3.9199 | 9.3099 | 143.0519 | (0, 0, 0) | (0, 0.5, 0.6761) | (0, 0.5, 0.1291) | 2.2990 | 3.3130, 5.0930 |
HSE06 | 3.7556 | 7.8692 | 110.9911 | (0, 0, 0) | (0, 0.5, 0.6466) | (0, 0.5, 0.1440) | 2.1931 | 3.1260, 3.9550 |
Exp.b | 3.885 (2) | 9.151 (5) | 138.12 (2) | (0, 0, 0) | (0, 0.5, 0.6671) | (0, 0.5, 0.1338) | 2.3430 | 3.3615, 4.8795 |
Method | O | I | Bi | |||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
s | p | Total | Charge | s | p | Total | Charge | s | p | Total | Charge | |
GGA | 1.91 | 4.98 | 6.90 | −0.90 | 1.96 | 5.37 | 7.33 | −0.33 | 1.97 | 1.80 | 3.78 | 1.22 |
GGA + U | 1.88 | 5.08 | 6.97 | −0.97 | 1.98 | 5.37 | 7.35 | −0.35 | 1.93 | 1.75 | 3.68 | 1.32 |
HSE06 | 1.89 | 5.13 | 7.02 | −1.02 | 1.81 | 5.39 | 7.20 | −0.20 | 2.11 | 1.67 | 13.78 | 1.22 |
k-point (direction) | mh* (m0) | k-point (direction) | me* (m0) | ||||
---|---|---|---|---|---|---|---|
GGA | GGA + U | HSE06 | GGA | GGA + U | HSE06 | ||
Z (Z → A) | 0.795 | 0.809 | 0.658 | Z (Z → A) | 0.204 | 0.194 | 0.217 |
(Z → A) | 0.454 | 0.675 | 0.464 | (A → Z) | 0.318 | 0.319 | 0.270 |
(Γ → M) | 0.254 | 0.235 | 0.187 | M (Γ → M) | 0.460 | 0.393 | 0.204 |
ZR (Z → R) | 1.158 | 0.977 | 0.663 | (Γ → M) | 0.768 | 0.674 | 0.430 |
- | - | - | - | (Z → R) | 0.424 | 0.421 | 0.277 |
- | - | - | - | Γ (Γ → X) | 0.185 | 0.188 | 0.162 |
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Dai, W.-W.; Zhao, Z.-Y. Electronic Structure and Optical Properties of BiOI as a Photocatalyst Driven by Visible Light. Catalysts 2016, 6, 133. https://doi.org/10.3390/catal6090133
Dai W-W, Zhao Z-Y. Electronic Structure and Optical Properties of BiOI as a Photocatalyst Driven by Visible Light. Catalysts. 2016; 6(9):133. https://doi.org/10.3390/catal6090133
Chicago/Turabian StyleDai, Wen-Wu, and Zong-Yan Zhao. 2016. "Electronic Structure and Optical Properties of BiOI as a Photocatalyst Driven by Visible Light" Catalysts 6, no. 9: 133. https://doi.org/10.3390/catal6090133