Computational design of optimal heterostructures for $β$-Ga$_2$O$_3$
Fuente:
arXiv
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Preprint |
| Published: |
2023
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866909082556825600 |
|---|---|
| author | Seacat, Sierra Lyons, John L. Peelaers, Hartwin |
| author_facet | Seacat, Sierra Lyons, John L. Peelaers, Hartwin |
| contents | Ga$_2$O$_3$ is a wide-bandgap material of interest for a wide variety of devices, many of these requiring heterostructures, for instance to achieve carrier confinement. A common method to create such heterostructures is to alloy with In$_2$O$_3$ or Al$_2$O$_3$. However, the lattice constants of these materials are significantly different from those of Ga$_2$O$_3$, leading to large amounts of strain in the resulting heterostructure. If the thickness of the heterostructure is increased, this can lead to cracking. By considering alloys of In$_2$O$_3$ and Al$_2$O$_3$, the lattice constants can be tailored to those of Ga$_2$O$_3$, while still keeping a sizable conduction-band offset. We use density functional theory with hybrid functionals to investigate the structural and electronic properties of In$_2$O$_3$ and Al$_2$O$_3$ alloys in the bixbyite, corundum, and monoclinic structures. We find that the lattice constants increase with In incorporation. Bandgaps decrease nonlinearly with increasing In concentration. We find the (In$_{\rm 0.25}$Al$_{\rm 0.75}$)$_{\rm 2}$O$_{\rm 3}$ monoclinic structure to be of particular interest, as it closely matches the Ga$_2$O$_3$ lattice constants while providing an indirect/direct bandgap of 5.94/5.70 eV and a conduction-band offset of 1 eV compared to Ga$_2$O$_3$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2310_10557 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Computational design of optimal heterostructures for $β$-Ga$_2$O$_3$ Seacat, Sierra Lyons, John L. Peelaers, Hartwin Materials Science Ga$_2$O$_3$ is a wide-bandgap material of interest for a wide variety of devices, many of these requiring heterostructures, for instance to achieve carrier confinement. A common method to create such heterostructures is to alloy with In$_2$O$_3$ or Al$_2$O$_3$. However, the lattice constants of these materials are significantly different from those of Ga$_2$O$_3$, leading to large amounts of strain in the resulting heterostructure. If the thickness of the heterostructure is increased, this can lead to cracking. By considering alloys of In$_2$O$_3$ and Al$_2$O$_3$, the lattice constants can be tailored to those of Ga$_2$O$_3$, while still keeping a sizable conduction-band offset. We use density functional theory with hybrid functionals to investigate the structural and electronic properties of In$_2$O$_3$ and Al$_2$O$_3$ alloys in the bixbyite, corundum, and monoclinic structures. We find that the lattice constants increase with In incorporation. Bandgaps decrease nonlinearly with increasing In concentration. We find the (In$_{\rm 0.25}$Al$_{\rm 0.75}$)$_{\rm 2}$O$_{\rm 3}$ monoclinic structure to be of particular interest, as it closely matches the Ga$_2$O$_3$ lattice constants while providing an indirect/direct bandgap of 5.94/5.70 eV and a conduction-band offset of 1 eV compared to Ga$_2$O$_3$. |
| title | Computational design of optimal heterostructures for $β$-Ga$_2$O$_3$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2310.10557 |