Materials Design of Visible-Light Ferroelectric Photovoltaics from First Principles

Autor:	Ilya Grinberg, Lai Jiang, Steve M. Young, Fenggong Wang, Peter K. Davies, Andrew M. Rappe
Rok vydání:	2015
Předmět:	Photocurrent Materials science business.industry Band gap Condensed Matter Physics Polarization (waves) Ferroelectricity Electronic Optical and Magnetic Materials Photovoltaics Optoelectronics business Solid solution Perovskite (structure) Visible spectrum
Zdroj:	Ferroelectrics. 483:1-12
ISSN:	1563-5112 0015-0193
Popis:	Further improvement of the power conversion efficiencies of conventional perovskite ferroelectric oxides has been strongly impeded by their wide band gaps. Here, we use several band gap engineering strategies to design low band gap ferroelectric materials from first principles. We show that polarization rotation is useful for reducing the band gaps of strongly distorted perovskites. A variety of visible-light ferroelectric solid solutions are designed by combining Zn substitution into KNbO3 with polarization rotation. Alternatively, the band gaps can be reduced by the introduction of low-lying intermediate bands through Bi5+ substitution. With this strategy, two Bi5+-containing visible-light ferroelectric solid solutions are designed, which exhibit comparable bulk photocurrent to that of prototypical ferroelectric oxides, but with lower photon energies, as evidenced by the shift current calculations.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::52c3c36e2cf2ae2d94f4135ef36604d8 https://doi.org/10.1080/00150193.2015.1058096 Zobrazit plný text záznamu