Silicene-supported TiO2 nanostructures: a theoretical study of electronic and optical properties

Literature Information

Publication Date 2019-04-04
DOI 10.1039/C9CP00894B
Impact Factor 3.676
Authors

Yesukhei Jagvaral, Qing Guo, Haiying He, Ravindra Pandey


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Abstract

Titania (TiO2) is a material of choice for energy-related applications, such as photovoltaics and photocatalysis. The presence of a large band gap and fast electron–hole recombination occurring in the lattice significantly reduce the material's quantum efficiency, and therefore limit industrial-scale applications. In this article, we investigate whether silicene can be a viable substrate for TiO2 nanostructures in photocatalytic applications. Calculations based on density functional theory find a strong electronic coupling between silicene and oxide nanostructures. Electron transfer from silicene to the nanostructures results in the production of active photoreduction sites involving Ti3+ ions in the system. The hybrid TiO2/silicene system also exhibits modification of optical characteristics with the capability of absorbing light in the visible range and spatially separating charges, thus displaying superior photocatalytic activity relative to pristine TiO2 for energy-related applications.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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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