Strain and Substrate-Induced Electronic Properties of Novel Mixed Anion-Based 2D ScHX2 (X = I/Br) Semiconductors
Abstract
:1. Introduction
2. Computational Details
3. Results and Discussion
3.1. Ground State Configurations
3.2. Stability
3.3. Mechanical Properties
3.4. Optical Properties
3.5. Strain Engineering
3.5.1. Strain-Induced Modulation in Band Gap
3.5.2. Strain-Induced Modulations in Effective Masses
3.6. Substrate Supported ScHBr2 Monolayer
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
Appendix A
Strain % | CBO (eV) | VBO (eV) |
---|---|---|
−9% | 1.11 | 0.29 |
−7% | 1.11 | 0.59 |
−5% | 1.13 | 0.78 |
−3% | 1.06 | 0.77 |
−1% | 1.03 | 0.73 |
0 | 1.07 | 0.67 |
1% | 0.98 | 0.70 |
3% | 0.87 | 0.68 |
5% | 0.78 | 0.64 |
7% | 0.57 | 0.63 |
9% | 0.42 | 0.64 |
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Monolayer | a = b | Sc-H | Sc-X | IP | EA | |
---|---|---|---|---|---|---|
(Å) | (Å) | (Å) | (eV) | (eV) | (eV) | |
ScHBr2 | 3.62 | 2.08 | 2.78 | 6.35 | 5.99 | 3.37 |
6.42 a | 5.23 a | 4.03 a | ||||
6.09 b | 4.61 c | 3.62 b | ||||
ScHI2 | 3.82 | 2.20 | 2.99 | 5.62 | 5.40 | 3.13 |
Monolayer | C11 = C22 | C12 | C66 |
---|---|---|---|
ScHBr2 | 29.95 | 8.07 | 10.94 |
ScHI2 | 25.07 | 7.57 | 8.75 |
Strain | % | ScHBr2 | ScHI2 | ||
---|---|---|---|---|---|
Electron | Hole | Electron | Hole | ||
Compressive | 7% | 1.09 | −1.05 | 0.77 | −1.09 |
Compressive | 5% | 1.48 | −0.63 | 0.91 | −1.32 |
Compressive | 3% | 1.58 | −0.65 | 1.11 | −1.52 |
Compressive | 1% | 1.67 | −0.77 | 1.45 | −1.68 |
Pristine | 0% | 2.87 | −0.98 | 1.57 | −0.51 |
Tensile | 1% | 2.38 | −0.65 | 1.94 | −0.53 |
Tensile | 3% | 0.95 | −0.72 | 2.66 | −0.61 |
Tensile | 5% | 0.65 | −0.76 | 0.44 | −0.69 |
Tensile | 7% | 0.83 | −0.86 | 0.48 | −0.78 |
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Rawat, A.; Pandey, R. Strain and Substrate-Induced Electronic Properties of Novel Mixed Anion-Based 2D ScHX2 (X = I/Br) Semiconductors. Nanomaterials 2024, 14, 1390. https://doi.org/10.3390/nano14171390
Rawat A, Pandey R. Strain and Substrate-Induced Electronic Properties of Novel Mixed Anion-Based 2D ScHX2 (X = I/Br) Semiconductors. Nanomaterials. 2024; 14(17):1390. https://doi.org/10.3390/nano14171390
Chicago/Turabian StyleRawat, Ashima, and Ravindra Pandey. 2024. "Strain and Substrate-Induced Electronic Properties of Novel Mixed Anion-Based 2D ScHX2 (X = I/Br) Semiconductors" Nanomaterials 14, no. 17: 1390. https://doi.org/10.3390/nano14171390