First-principles study of the electronic and optical properties of Li(Nb,Os)O3 alloys.

Autor: Shen, Zhen-Xiong, Ren, Xinguo, He, Lixin
Předmět:
Zdroj: Applied Physics Letters; 3/5/2018, Vol. 112 Issue 10, p1-1, 1p, 2 Diagrams, 2 Charts, 3 Graphs
Abstrakt: 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. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index