On the Stability and Electronic Structure of Transition-Metal Dichalcogenide Monolayer Alloys Mo1−xXxS2−ySey with X = W, Nb
Abstract
:1. Introduction
2. Methods Section
3. Results and Discussion
3.1. MoS Alloys with W
Formula | W at% | a, b | W–W | Formula | Mo at% | a, b | Mo–Mo |
---|---|---|---|---|---|---|---|
MoS | 0.00 | 12.683 (12.656) | – | WS | 0.00 | 12.642 (12.616) | – |
MoWS | 6.25 | 12.678 | – | MoWS | 6.25 | 12.643 | – |
MoWS | 12.50 | 12.675 | 6.333 | MoWS | 12.50 | 12.646 | 6.322 |
MoWS | 18.75 | 12.672 | 6.334 | MoWS | 18.75 | 12.648 | 6.322 |
MoWS | 25.00 | 12.669 | 6.334 | MoWS | 25.00 | 12.651 | 6.325 |
MoWS | 31.25 | 12.667 | 3.167 | MoWS | 31.25 | 12.652 | 3.163 |
MoWS | 37.50 | 12.664 | 3.166 | MoWS | 37.50 | 12.655 | 3.164 |
MoWS | 43.75 | 12.662 | 3.166 | MoWS | 43.75 | 12.657 | 3.164 |
MoWS | 50.00 | 12.659 | 3.165 | MoWS | 50.00 | 12.659 | 3.165 |
3.2. MoS Alloys with Nb
Formula | Nb at% | a, b | Nb–Nb |
---|---|---|---|
MoS | 0.00 | 12.683 (12.656) | – |
MoNbS | 6.25 | 12.678 | – |
MoNbS | 12.50 | 12.675 | 3.325 |
MoNbS | 18.75 | 12.672 | 3.380 |
MoNbS | 25.00 | 12.669 | 3.394 |
NbS | 100.00 | 13.348 (13.240) | 3.338 |
3.3. MoS Alloys with Se
Formula | MoSe at% | a, b | Se–Se | Δ |
---|---|---|---|---|
MoS | 0.00 | 12.683 (12.656) | – | 1.90 (1.80) |
MoSSe | 6.25 | 12.710 | – | 1.81 |
MoSSe | 12.50 | 12.738 | 5.520 | 1.79 |
MoSSe | 18.75 | 12.767 | 5.532 | 1.77 |
MoSSe | 25.00 | 12.795 | 5.540 | 1.75 |
MoSSe | 50.00 symmetric | 12.915 | 3.246 | 1.63 |
MoSSe | 50.00 asymmetric | 12.903 | 3.243 | 1.68 |
MoSe | 100.00 | 13.261 (13.152) | 3.288 | 1.53 (1.55) |
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Kuc, A.; Heine, T. On the Stability and Electronic Structure of Transition-Metal Dichalcogenide Monolayer Alloys Mo1−xXxS2−ySey with X = W, Nb. Electronics 2016, 5, 1. https://doi.org/10.3390/electronics5010001
Kuc A, Heine T. On the Stability and Electronic Structure of Transition-Metal Dichalcogenide Monolayer Alloys Mo1−xXxS2−ySey with X = W, Nb. Electronics. 2016; 5(1):1. https://doi.org/10.3390/electronics5010001
Chicago/Turabian StyleKuc, Agnieszka, and Thomas Heine. 2016. "On the Stability and Electronic Structure of Transition-Metal Dichalcogenide Monolayer Alloys Mo1−xXxS2−ySey with X = W, Nb" Electronics 5, no. 1: 1. https://doi.org/10.3390/electronics5010001