Tunable Electronic Properties of Two-Dimensional GaSe1−xTex Alloys
Abstract
:1. Introduction
2. Methods
3. Geometric Structures
4. Electronic Properties
4.1. Energy Bands
4.2. Spatial Charge Density
4.3. Density of States
5. Conclusions
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Configuration | Ga-Ga | Ga-Se | Ga-Te | h | (PBE) | (HSE06) | |
---|---|---|---|---|---|---|---|
Ga | (Å) | (Å) | (Å) | (Å) | (eV) | (eV) | (eV) |
(GaSe) | 2.485 | 2.483 | - | 1.14 | 1.70 | 2.67 | |
(Te:Se = 1:7) | 2.474; 2.484 | 2.469; 2.483 | 2.637 | 1.12–1.44 | 1.77 | 2.75 | |
(Te:Se = 2:6) | 2.463; 2.475 | 2.455; 2.483 | 2.625 | 1.12–1.42 | 1.58 | 2.41 | |
(Te:Se = 3:5) | 2.453; 2.465 | 2.454; 2.482 | 2.611; 2.624 | 1.12–1.41 | 1.34 | 2.09 | |
(Te:Se = 4:4) | 2.454 | 2.481 | 2.611 | 1.14–1.40 | 1.10 | 1.79 | |
(Te:Se = 5:3) | 2.444; 2.457 | 2.466; 2.481 | 2.608; 2.633 | 1.39–1.43 | 1.04 | 1.71 | |
(Te:Se = 6:2) | 2.434; 2.447 | 2.451; 2.467 | 2.606; 2.621 | 1.41 | 0.98 | 1.62 | |
(Te:Se = 7:1) | 2.425; 2.437 | 2.452 | 2.610; 2.621 | 1.40 | 0.91 | 1.54 | |
(GaTe) | 2.427 | - | 2.608 | 1.39 | 0.98 | 1.60 |
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Liu, H.-Y.; Wu, J.-Y. Tunable Electronic Properties of Two-Dimensional GaSe1−xTex Alloys. Nanomaterials 2023, 13, 818. https://doi.org/10.3390/nano13050818
Liu H-Y, Wu J-Y. Tunable Electronic Properties of Two-Dimensional GaSe1−xTex Alloys. Nanomaterials. 2023; 13(5):818. https://doi.org/10.3390/nano13050818
Chicago/Turabian StyleLiu, Hsin-Yi, and Jhao-Ying Wu. 2023. "Tunable Electronic Properties of Two-Dimensional GaSe1−xTex Alloys" Nanomaterials 13, no. 5: 818. https://doi.org/10.3390/nano13050818