title: Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures.
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, the stacking characteristics, electronic structures, band edge alignments, charge density distributions and optical properties of blue phosphorene/transition metal dichalcogenides (BlueP/TMDs) vdW heterostructures were systematically studied based on vdW corrected density functional theory. Interestingly, the valence band maximum and conduction band minimum are located in different parts of BlueP/MoSe2, BlueP/WS2 and BlueP/WSe2 heterostructures. The MoSe2, WS2 or WSe2 layer can be used as the electron donor and the BlueP layer can be used as the electron acceptor. We further found that the optical properties under visible-light irradiation of BlueP/TMDs vdW heterostructures are significantly improved. In particular, the predicted upper limit energy conversion efficiencies of BlueP/MoS2 and BlueP/MoSe2 heterostructures reach as large as 1.16% and 0.98%, respectively, suggesting their potential applications in efficient thin-film solar cells and optoelectronic devices.
authors.affiliation: Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, and Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou 350100, P. R. China.
authors.forename: Qiong
authors.initials: Q
authors.lastname: Peng
authors.affiliation: Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, and Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou 350100, P. R. China.
authors.forename: Zhenyu
authors.initials: Z
authors.lastname: Wang
authors.affiliation: Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, and Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou 350100, P. R. China.
authors.forename: Baisheng
authors.initials: B
authors.lastname: Sa
authors.affiliation: Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, and Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou 350100, P. R. China.
authors.forename: Bo
authors.initials: B
authors.lastname: Wu
authors.affiliation: School of Materials Science and Engineering, and Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing 100191, P. R. China.
authors.forename: Zhimei
authors.initials: Z
authors.lastname: Sun