Stable Janus TaSe2 single-layers via surface functionalization
| Autor: | Hasan Sahin, Z. Kahraman, Mehmet Baskurt, Andrey Chaves, Mehmet Yagmurcukardes |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
business.industry General Physics and Astronomy 02 engineering and technology Surfaces and Interfaces General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Piezoelectricity 0104 chemical sciences Surfaces Coatings and Films Metal Host material Semiconductor Chemical physics visual_art visual_art.visual_art_medium Surface modification Phonon band Density functional theory Janus 0210 nano-technology business |
| Zdroj: | Applied Surface Science. 538:148064 |
| ISSN: | 0169-4332 |
| Popis: | First-principles calculations are performed in order to investigate the formation of Janus structures of single-layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out-of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties. |
| Databáze: | OpenAIRE |
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