Theoretical study on the electronic structure, optical and photocatalytic properties of type-II As/CdO van der Waals heterostructure
| Autor: | Iqtidar Ahmad, Iltaf Muhammad, Jian-Min Zhang, Ismail Shahid, Fazal Kabir, Anwar Ali |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Electron mobility
Materials science business.industry Heterojunction Electronic structure Condensed Matter Physics Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials Condensed Matter::Materials Science symbols.namesake Physics::Atomic and Molecular Clusters symbols Ultraviolet light Optoelectronics Direct and indirect band gaps van der Waals force business Photocatalytic water splitting Visible spectrum |
| Zdroj: | Physica E: Low-dimensional Systems and Nanostructures. 134:114888 |
| ISSN: | 1386-9477 |
| DOI: | 10.1016/j.physe.2021.114888 |
| Popis: | Recently, van der Waals (vdW) heterostructures have attracted extensive research interest due to their extraordinary properties and potential applications in photovoltaic and photocatalytic devices. Here, we propose As/CdO vdW heterostructure with compelling optical and photocatalytic properties which has been studied by means of first-principles calculations. The stability of the heterostructure is verified by calculating the binding energy and ab-initio molecular dynamics simulations. We demonstrate that the As/CdO vdW heterostructure possesses a direct band gap of about 1.96 eV with type-II (staggered) band alignment, which can effectively reduce the recombination of photogenerated electron-hole pairs. Compared with two isolated parts, As/CdO vdW heterostructure shows suitable band edge positions and high absorption efficiency in the visible and ultraviolet light regions, making it a good candidate for optical devices and photocatalytic water splitting. The calculated higher carrier mobility of holes and electrons along the armchair direction are 932.510 cm 2 V−1 s−1 and 90.808 cm2 V−1 s−1, respectively. Biaxial strain can modulate the electronic structure and optical characteristics of As/CdO vdW heterostructure. In particular, compressive strain shows robust type-II band alignment and improve the optical performance of As/CdO vdW heterostructure in the visible light region. Our results are beneficial for designing optoelectronic and photocatalytic devices. |
| Databáze: | OpenAIRE |
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