Tunable type-II lateral MoSiN/WSiN heterostructures for photocatalytic applications
Combining various two-dimensional crystals has emerged as an exciting way to tailor the properties of lateral heterostructures for new-generation optoelectronic devices. Herein, a seamless lateral heterostructure based on MoSi 2 N 4 and MoSi 2 N 4 monolayers along armchair interfaces is predicted, a...
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| Published in | Physical chemistry chemical physics : PCCP Vol. 24; no. 42; pp. 2637 - 26315 |
|---|---|
| Main Authors | , , , , , |
| Format | Journal Article |
| Published |
02.11.2022
|
| Online Access | Get full text |
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| Summary: | Combining various two-dimensional crystals has emerged as an exciting way to tailor the properties of lateral heterostructures for new-generation optoelectronic devices. Herein, a seamless lateral heterostructure based on MoSi
2
N
4
and MoSi
2
N
4
monolayers along armchair interfaces is predicted, and its electronic and optical properties are investigated by using first principles calculations. Our calculations indicate that the MoSi
2
N
4
/WSi
2
N
4
lateral heterostructures (HSs) possess excellent stability due to the very small lattice mismatch. In contrast to their parent monolayers with wide indirect band gaps, all (MoSi
2
N
4
)
m
(WSi
2
N
4
)
n
lateral HSs are direct gap semiconductors, and their direct gap nature is independent of compositions and strains. The band alignment of (MoSi
2
N
4
)
m
(WSi
2
N
4
)
16−
m
lateral HSs undergoes a quasi-type-I to type-II to quasi-type-II to quasi-type-I band transition with an increase in
m
. (MoSi
2
N
4
)
8
(WSi
2
N
4
)
8
is a type-II semiconductor, and the band arrangement changes from type-II to quasi-type-I upon applying tensile strain. Compared with pristine materials, the band edges of MoSi
2
N
4
/WSi
2
N
4
lateral HSs are more favorable for photocatalytic water splitting. Furthermore, MoSi
2
N
4
/WSi
2
N
4
lateral HSs exhibit higher visible light absorption. These results greatly expand the optoelectronic applications of Mxenes in the 2D realm.
We designed MoSi
2
N
4
/WSi
2
N
4
lateral heterostructures with excellent stability, direct band gaps and high visible light absorption. The lateral heterostructures are more favorable for photocatalytic water splitting than their parent materials. |
|---|---|
| Bibliography: | https://doi.org/10.1039/d2cp03406a Electronic supplementary information (ESI) available. See DOI |
| ISSN: | 1463-9076 1463-9084 |
| DOI: | 10.1039/d2cp03406a |