Ultrahigh Mobility and Photocatalytic Activity through Dislocation Engineering in Phosphorene/2D-TiO2 van der Waals Heterostructures

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 × 103 cm2 V–1 s–1, the intriguing property indicates its potential for application in electronic devices.