Ab-initio and experimental investigations on Au incorporated MoS2 for electronic and optical response
| Autor: | Asif Mahmood, Murtaza Saleem, Zarfishan Kanwal, Shahid M. Ramay, M. Junaid Iqbal Khan, Parveen Akhtar |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
Mechanical Engineering Metals and Alloys Ab initio 02 engineering and technology Sputter deposition 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics 0104 chemical sciences WIEN2k Correlation function (statistical mechanics) Mechanics of Materials Phase (matter) Materials Chemistry Density functional theory Thin film 0210 nano-technology Absorption (electromagnetic radiation) |
| Zdroj: | Journal of Alloys and Compounds. 877:160244 |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2021.160244 |
| Popis: | The ab-initio calculations and experimental investigations were performed for the study of Au incorporated MoS2 thin films. The electronic and optical properties were predicted using simulations with density functional theory based on Wien2k code. Perdew-Burke-Ernzerhof function under generalized gradient approximation was implemented for the exchange and correlation function. MoS2 and Au:MoS2 thin films were grown on Si substrates using magnetron sputtering deposition. Morphology and elemental composition analysis reveal the formation of uniform, smooth, and phase pure growth of thin films. A strong correlation in electronic and optical parameters was found in the outcomes of simulations and experimental study. The increase of optical absorption response in visible regime makes the Au incorporated MoS2 composition more favorable for photovoltaic applications. |
| Databáze: | OpenAIRE |
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