Ultrahigh Mobility and Photocatalytic Activity Through Dislocation Engineering in Phosphorene/2D-TiO2 Van Der Waals Heterostructures
Journal of Physical Chemistry C(2023)
摘要
In order to elucidate their potential applications in various technological domains, this work explores the electronic and optical characteristics of two distinct phosphorene/2D-TiO2 van der Waals heterostructures, namely, the Blue P/2D-TiO2 and Black P/2D-TiO2 heterostructures, with the aid of dislocation engineering. The charge transfer, energy alignments, and charge carrier mobility were calculated by the first-principles. The alignment of energy levels and the charge transfer phenomenon reveal the potential of the Blue P/TiO2 heterostructure for photocatalytic water decomposition and CO2 reduction, which can be fine-tuned through mechanical strain, making it a promising candidate for optoelectronic devices. In addition, the Black P/TiO2 heterostructure exhibits unique semimetallic characteristics, featuring an occurrence of conduction band bottom and valence band top coincidentally intersecting. With remarkably high charge carrier mobility up to 4.01 x 10(3) cm(2) V-1 s(-1), the intriguing property indicates its potential for application in electronic devices.
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关键词
Van der Waals Heterostructures,Two-Dimensional Materials
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