title: Ab Initio Site Occupancy and Far-Red Emission of Mn4+in Cubic-Phase La(MgTi)1/2O3for Plant Cultivation.
abstract: Mn4+-activated oxide phosphors La(MgTi)1/2O3(LMT) with far-red emitting were prepared via a sol-gel route. The structures of samples were determined by X-ray diffraction (XRD) and Reitveld refinement. The occupied sites of Mn4+(d3electronic configuration) in host La(MgTi)1/2O3were confirmed by ab initio calculations in which the system has the lower formation energy, stable lattice structure, and strong bonding state as Mn4+enters into Ti site. The luminescent properties of Mn4+-doped samples were investigated; the samples emit far-red light centered at 708 nm with ultraviolet light (345 nm) or blue light (487 nm) excitation. According to the photoluminescence (PL) and excitation (PLE) spectra, the crystal field strength of the Mn4+-occupied environment was estimated. The thermal stability of phosphor was also evaluated through temperature-dependent PL intensity in a heating and cooling cycle process. The emission band is well-matched with the absorption band of phytochrome PFRunder the excitation of light in near-ultraviolet to blue, which suggests that the LMT: Mn4+phosphor has great potential applications in light-emitting diodes (LEDs) for modulating plant growth.
authors.affiliation: National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base) in Shaanxi Province, National Photoelectric Technology and Functional Materials & Application of Science and Technology International Cooperation Base, Institute of Photonics & Photon-Technology, Northwest University , Xi'an 710069, China.
authors.forename: Ziwei
authors.initials: Z
authors.lastname: Zhou
authors.affiliation: National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base) in Shaanxi Province, National Photoelectric Technology and Functional Materials & Application of Science and Technology International Cooperation Base, Institute of Photonics & Photon-Technology, Northwest University , Xi'an 710069, China.
authors.forename: Jiming
authors.initials: J
authors.lastname: Zheng
authors.affiliation: MOE Key Laboratory of Bioinorganic and Synthetic Chemistry, State Key Laboratory of Optoelectronic Materials and Technologies, School of Chemistry and Chemical Engineering, Sun Yat-Sen University , Guangzhou 510275, China.
authors.forename: Rui
authors.initials: R
authors.lastname: Shi
authors.affiliation: National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base) in Shaanxi Province, National Photoelectric Technology and Functional Materials & Application of Science and Technology International Cooperation Base, Institute of Photonics & Photon-Technology, Northwest University , Xi'an 710069, China.
authors.forename: Niumiao
authors.initials: N
authors.lastname: Zhang
authors.affiliation: National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base) in Shaanxi Province, National Photoelectric Technology and Functional Materials & Application of Science and Technology International Cooperation Base, Institute of Photonics & Photon-Technology, Northwest University , Xi'an 710069, China.
authors.forename: Jiayu
authors.initials: J
authors.lastname: Chen
authors.affiliation: National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base) in Shaanxi Province, National Photoelectric Technology and Functional Materials & Application of Science and Technology International Cooperation Base, Institute of Photonics & Photon-Technology, Northwest University , Xi'an 710069, China.
authors.forename: Ruoyu
authors.initials: R
authors.lastname: Zhang
authors.affiliation: National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base) in Shaanxi Province, National Photoelectric Technology and Functional Materials & Application of Science and Technology International Cooperation Base, Institute of Photonics & Photon-Technology, Northwest University , Xi'an 710069, China.
authors.forename: Hao
authors.initials: H
authors.lastname: Suo
authors.affiliation: ARC Centre of Excellence for Nanoscale Biophotonics (CNBP), Macquarie University , North Ryde 2109, Australia.
authors.forename: Ewa M
authors.initials: EM
authors.lastname: Goldys
authors.affiliation: National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base) in Shaanxi Province, National Photoelectric Technology and Functional Materials & Application of Science and Technology International Cooperation Base, Institute of Photonics & Photon-Technology, Northwest University , Xi'an 710069, China.|ARC Centre of Excellence for Nanoscale Biophotonics (CNBP), Macquarie University , North Ryde 2109, Australia.
authors.forename: Chongfeng
authors.identifier: http://orcid.org/0000-0003-0177-4369
authors.initials: C
authors.lastname: Guo
keywords: LEDs; far-red emission; phosphor; phytochrome; plant growth