| Autor: |
Taishi Haga, Yoshitaka Fujimoto, Susumu Saito, Yuuto Matsuura |
| Jazyk: |
angličtina |
| Rok vydání: |
2021 |
| Předmět: |
|
| Zdroj: |
Physical Review Materials. 5:094003 |
| Popis: |
We study the stabilities and geometric and electronic properties of hexagonal boron nitride $(h\text{\ensuremath{-}}\mathrm{BN})$ trilayers by using first-principles electronic-structure calculations within the framework of the density functional theory. From the results of total-energy calculations, we reveal the relative stabilities for various stacking sequences of $h$-BN trilayers. We also show that energy-band structures as well as spatial distributions of wave functions at the valence-band maximum (VBM) and the conduction-band minimum (CBM) strongly depend on the stacking sequences of the $h$-BN trilayers. We further investigate the effects of substitutional doping of a carbon atom on the electronic properties of the $h$-BN trilayers. In several stacking sequences of the C-doped $h$-BN trilayers, we find that the C-atom dopant can be spatially separated from the carrier transport layers associated with the VBM or the CBM, suggesting the possibility of realizing conduction channels only weakly disturbed by the C-atom impurity in $h$-BN trilayers. Interestingly, these donor states spatially separated from the CBM state are found to become rather shallow. This theoretical finding of ``atomically thin modulation doping'' using the $h$-BN layers may open an important way to design future layered electronic device materials. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
|
