First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications
Abstract
:1. Introduction
2. Computational Details
3. Results and Discussion
3.1. Structural Properties
3.2. Mechanical Properties
3.3. Electronic Properties
3.4. Optical Properties
4. Summary and Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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α–SrZrS3 | β–SrZrS3 | |||||
---|---|---|---|---|---|---|
Parameter | PBE–D3 | HSE06+D3 | Experiment [32] | PBE+D3 | HSE06+D3 | Experiment [32] |
a (Å) | 8.551 | 8.540 | 8.525 | 7.133 | 7.125 | 7.109 |
b (Å) | 3.814 | 3.810 | 3.826 | 9.783 | 9.772 | 9.766 |
c (Å) | 13.930 | 13.908 | 13.925 | 6.752 | 6.748 | 6.735 |
d(Sr–S) | 3.06–3.09 | 3.05–3.09 | 3.06–3.08 | 2.99–3.16 | 2.98–3.21 | 2.96–3.37 |
d(Zr–S) | 2.45–2.65 | 2.44–2.63 | 2.44–2.64 | 2.54–2.57 | 2.54–2.56 | 2.53–2.56 |
Parameter | α–SrZrS3 | β–SrZrS3 |
---|---|---|
C11 | 137.3 | 50.3 |
C22 | 107.4 | 242.3 |
C33 | 74.3 | 118.5 |
C44 | 32.0 | 50.9 |
C55 | 35.4 | 29.3 |
C66 | 56.3 | 8.9 |
C12 | 44.4 | 53.1 |
C13 | 63.6 | 34.9 |
C23 | 10.3 | 66.0 |
B (GPa) | 61.73 | 79.9 |
G (GPa) | 38.12 | 34.96 |
E (GPa) | 95.36 | 91.53 |
υ | 0.244 | 0.436 |
Material | Direction | m∗h (me) | m∗e (me) | D= m∗h/m∗e |
---|---|---|---|---|
α–SrZrS3 | Γ−X | 0.011 | 0.004 | 2.75 |
X−S | 0.010 | 0.007 | 1.43 | |
S−Y | 0.015 | 0.013 | 1.15 | |
Y− Γ | 0.080 | 0.003 | 26.67 | |
Γ−Z | 0.007 | 0.005 | 1.40 | |
Z−U | 0.020 | 0.004 | 5.00 | |
U−R | 0.016 | 0.005 | 3.20 | |
R−T | 0.023 | 0.049 | 0.47 | |
T− Γ | 0.021 | 0.004 | 5.25 | |
β–SrZrS3 | Γ−X | 0.054 | 0.004 | 13.50 |
X−S | 0.014 | 0.003 | 4.67 | |
S−Y | 0.017 | 0.067 | 0.25 | |
Y− Γ | 0.026 | 0.011 | 2.36 | |
Γ−Z | 0.017 | 0.005 | 3.40 | |
Z−U | 0.037 | 0.005 | 7.40 | |
U−R | 0.007 | 0.003 | 2.33 | |
R−T | 0.012 | 0.015 | 0.80 | |
T− Γ | 0.009 | 0.008 | 1.13 |
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Eya, H.I.; Ntsoenzok, E.; Dzade, N.Y. First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications. Materials 2020, 13, 978. https://doi.org/10.3390/ma13040978
Eya HI, Ntsoenzok E, Dzade NY. First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications. Materials. 2020; 13(4):978. https://doi.org/10.3390/ma13040978
Chicago/Turabian StyleEya, Henry Igwebuike, Esidor Ntsoenzok, and Nelson Y. Dzade. 2020. "First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications" Materials 13, no. 4: 978. https://doi.org/10.3390/ma13040978