First-principles study of the electronic and optical properties of Li(Nb,Os)O3 alloys
| Autor: | Zhen-Xiong Shen, Xinguo Ren, Lixin He |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Physics and Astronomy (miscellaneous) business.industry Band gap Infrared Doping Infrared spectroscopy 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Ferroelectricity 0103 physical sciences Optoelectronics 010306 general physics 0210 nano-technology Absorption (electromagnetic radiation) business Order of magnitude Visible spectrum |
| Zdroj: | Applied Physics Letters. 112:103901 |
| ISSN: | 1077-3118 0003-6951 |
| DOI: | 10.1063/1.5020308 |
| Popis: | Ferroelectric materials have some unique properties that are promising for photovoltaic applications. However, traditional ferroelectrics usually have a very large bandgap and therefore extremely low absorption in the visible light range. In this work, we study the electronic and optical properties of LiNb1–xOsxO3 alloys via first-principles calculations. We show that doping Os in LiNbO3 can effectively tune the bandgaps of the material. Specifically, less than 10% Os doping in LiNbO3 can reduce the bandgap from 3.78 eV to around 0.7 eV. The optical absorption of LiNb1–xOsxO3 alloys is improved to about two orders of magnitude than that of pure LiNbO3 in the visible light and infrared range. We further show that the alloys can still maintain their ferroelectricity and therefore have the potential for ferroelectric photovoltaic applications. |
| Databáze: | OpenAIRE |
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