Origin of narrow band gap and optical anisotropy in solar cell absorbers L2NiMnO6 (L = La, Eu): A comparative DFT study
| Autor: | Anup Pradhan Sakhya, Sariful Sheikh, Alo Dutta, T.P. Sinha |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
General Computer Science Physics::Optics General Physics and Astronomy 02 engineering and technology Dielectric Crystal structure 010402 general chemistry 01 natural sciences law.invention Condensed Matter::Materials Science law Solar cell General Materials Science Electronic band structure Condensed matter physics General Chemistry 021001 nanoscience & nanotechnology 0104 chemical sciences Computational Mathematics Mechanics of Materials Attenuation coefficient Density of states 0210 nano-technology Monoclinic crystal system Visible spectrum |
| Zdroj: | Computational Materials Science. 161:293-299 |
| ISSN: | 0927-0256 |
| Popis: | First-principles calculations using the GGA + U method are performed to study the detailed optoelectronic properties of the double perovskite oxide solar cell absorbers La2NiMnO6 (LNMO) and Eu2NiMnO6 (ENMO). In this regard the spin polarised band structure, density of states, dielectric constant, light absorption, reflection and refraction in LNMO and ENMO crystal lattice have been explored. The calculations reveal the suitable narrow band gap and large visible light absorption coefficient in LNMO and ENMO, which are extremely desired for the high photovoltaic performance. The calculated results are also compared with the related experiment and theory. In addition, a significant optical anisotropy has been observed in the monoclinic LNMO/ENMO crystal lattice. |
| Databáze: | OpenAIRE |
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