Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures

• DOI: 10.1038/srep31994
• Publication Date: 2016-08-24T10:12:42Z
• Authors: Qiong Peng; Zhenyu Wang; Baisheng Sa; Bo Wu; Zhimei Sun
• Keywords: Phosphorene

Abstract As a fast emerging topic, van der Waals (vdW) heterostructures have been proposed to modify two-dimensional layered materials with desired properties, thus greatly extending the applications of these materials. In this work, stacking characteristics, electronic structures, band edge alignments, charge density distributions and optical properties blue phosphorene/transition metal dichalcogenides (BlueP/TMDs) vdW were systematically studied based on corrected functional theory. Interestingly, valence maximum conduction minimum are located in different parts BlueP/MoSe 2 , BlueP/WS BlueP/WSe heterostructures. The MoSe WS or WSe layer can be used as electron donor BlueP acceptor. We further found that under visible-light irradiation BlueP/TMDs significantly improved. particular, predicted upper limit energy conversion efficiencies BlueP/MoS reach large 1.16% 0.98%, respectively, suggesting their potential efficient thin-film solar cells optoelectronic devices.