Doping disorder and the reduction–doping process in LiSrPO4

Literature Information

Publication Date 2017-09-22
DOI 10.1039/C7CP04566B
Impact Factor 3.676
Authors

Ricardo D. S. Santos, Marcos V. dos S. Rezende


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Abstract

A systematic theoretical study was performed on trivalent and divalent rare-earth (RE) dopant ions in the LiSrPO4 structure, using atomistic simulations based on lattice energy minimization. It was found that RE3+ and RE2+ ions are most energetically favorable for incorporation at the Sr site. For RE3+ ion incorporation, charge compensation by vacancies or anti-site defects are both probable. In order to investigate the reduction–doping process (Europium reduction), two schemes (open atmosphere and H2 reducing atmosphere) were considered. A H2 reduction atmosphere was found to be the most effective agent for Eu reduction. Results reveal that the most probable charge compensation mechanism and the host site preference for rare-earth doping ions play important roles in the investigation of the mechanism of the luminescence properties of LiSrPO4.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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