TDDFT Studies on sheet size-dependency of optoelectronic properties of 2d silicon
| Autor: | Aashka Bhandari, Sunil Patil, Amit Verma, Raiyan Alam, Walid Hassan, Sherin Alfalah, Reza Nekovci, Ganesh Alwarappan, Mohamed F. Shibl |
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| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Silicon Nanowire chemistry.chemical_element Germanium 02 engineering and technology 010402 general chemistry 01 natural sciences TDDFT IR-Spectrum DOS Molar absorptivity Nanosheet business.industry Silicene Gaussian 16 UV-VIS Time-dependent density functional theory GaussSum 021001 nanoscience & nanotechnology 0104 chemical sciences chemistry Optoelectronics Density functional theory 0210 nano-technology business |
| Popis: | Silicene, a two-dimensional (2D) silicon nanosheet, has gained immense interest due to potential applications, better compatibility, and expected integration with current silicon (Si) technology. This work explores the effects of silicene sheet size on its optoelectronic properties using Time-Dependent Density Functional Theory (TDDFT). Four structures of hydrogen-terminated silicene, Si 13 H 22 , Si 19 H 30, Sis4H 74 , and Si l04 H 134 are investigated. It is observed that the structures have size tunable spectral response in the UV spectrum. The optimized sheets show a relatively smaller physical deformation compared to equivalent sized 2D Germanium sheets. IR spectra calculation of various bond vibrations show a good match with reported experimental results. The results show the potential for these 2D sheets to be effective optoelectronic materials in the visible spectrum, unlike bulk Si and Si nanowires. 2018 IEEE. Scopus |
| Databáze: | OpenAIRE |
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