dc.contributor.author |
Islam, Md. Rasidul |
|
dc.contributor.author |
Khan, Md. Sakib Hasan |
|
dc.contributor.author |
Mojumder, Md. Rayid Hasan |
|
dc.contributor.author |
Ahmad, Sohail |
|
dc.date.accessioned |
2024-05-27T05:13:25Z |
|
dc.date.available |
2024-05-27T05:13:25Z |
|
dc.date.issued |
2023-01-03 |
|
dc.identifier.uri |
http://dspace.daffodilvarsity.edu.bd:8080/handle/123456789/12510 |
|
dc.description.abstract |
This research unravels the photocatalytic properties of a 2D ZnO/SiC van der Waals hetero-bilayer for potential water-splitting applications by first-principles calculations. Four unique stacking patterns are considered in studying the electronic and optical properties in the presence and absence of biaxial external strain. For pattern-I and II, large negative binding energy and positive phonon frequencies are observed, denoting chemical and mechanical stabilities. Under the HSE-06 pseudo potential, the calculated bandgap value for pattern-I and II reaches 2.86 eV and 2.74 eV, respectively. 2D ZnO/SiC shows a high absorption coefficient (∼105 cm−1). The absorption peak under biaxial strain could reach ∼3.5 times the peak observed under unstrained conditions. Under strain, a shift from compressive to tensile biaxial strain (−6% to 6%) results in a bandgap decrease from 3.18 eV to 2.52 eV and 3.09 eV to 2.43 eV, for pattern-I and II, respectively. The observed strain-driven kinetic overpotential for 2D ZnO/SiC pattern-I and II easily engenders photocatalytic redox reactions. The excellent mechanical durability and strain-driven large kinetic overpotential suggest 2D ZnO/SiC heterobilayers as a prospective material for water-splitting H2-fuel production. |
en_US |
dc.language.iso |
en_US |
en_US |
dc.publisher |
The Royal Society of Chemistry |
en_US |
dc.subject |
Principles analysis |
en_US |
dc.subject |
Wave analysis |
en_US |
dc.title |
Excellent Photocatalytic Properties in 2D ZnO/SiC Van der Waals Hetero-Bilayers |
en_US |
dc.title.alternative |
Water-Splitting H2-Fuel Production |
en_US |
dc.type |
Article |
en_US |