Role of oxygen impurity on the mechanical stability and atomic cohesion of Ta3N5 semiconductor photocatalyst

Literature Information

Publication Date 2014-05-15
DOI 10.1039/C4CP00120F
Impact Factor 3.676
Authors

Jiajia Wang, Jianyong Feng, Li Zhang, Zhaosheng Li, Zhigang Zou


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Abstract

Oxygen is a natural impurity in the Ta3N5 semiconductor photocatalyst and very difficult to be completely eliminated in different growth conditions. In this study, density functional theory calculations are performed to unravel the cause of natural existence of oxygen impurity in Ta3N5 from the perspectives of mechanical stability and atomic cohesion. The elastic properties calculations show that the oxygen impurity in Ta3N5 is able to remedy the weakened mechanical stability induced by the nitrogen vacancy in Ta3N5. The atomic cohesion calculations show that the oxygen impurity in Ta3N5 enlarges the valence band width of Ta3N5, suggesting that the oxygen impurity is able to strengthen the atomic cohesion of Ta3N5. Based on our calculation results, we propose that the charge-compensation codoping is a promising strategy to improve the water splitting ability of Ta3N5 and simultaneously maintain the mechanical stability and enhanced atomic cohesion of Ta3N5.

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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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