title: Insight into the band structure engineering of single-layer SnS2 with in-plane biaxial strain.
abstract: The effects of in-plane biaxial strain on the electronic structure of a photofunctional material, single-layer SnS2, were systematically investigated using hybrid density functional calculations. The bonding diagram for the band gap was firstly proposed based on the crystal orbital overlap population analysis. The conduction band-edge of single-layer SnS2 is determined by the anti-bonding interaction between Sn-5s and S-3p orbitals, while the valence band-edge comes from the anti-bonding between the neighboring S atoms. It is found that the compressive strain not only decreases the indirect band gap of single-layer SnS2, but also effectively promotes the band-edges of the conduction band to realize the overall water splitting. Besides, the dispersion of the valence band of single-layer SnS2 becomes weaker with increasing tensile strain which is beneficial for the photo-excitation through direct transitions.
authors.affiliation: Department of Applied Physics, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072, P. R. China and Environmental Remediation Materials Unit, National Institute for Materials Science, 1-1, Namiki, Tsukuba, Ibaraki 305-0044, Japan. umezawa.naoto@nims.go.jp and Collaborative Innovative Center of Chemical Science and Engineering (Tianjin), Tianjin 300072, P. R. China.
authors.forename: Wei
authors.initials: W
authors.lastname: Zhou
authors.affiliation: Environmental Remediation Materials Unit, National Institute for Materials Science, 1-1, Namiki, Tsukuba, Ibaraki 305-0044, Japan. umezawa.naoto@nims.go.jp and PRESTO, Japan Science and Technology Agency (JST), 4-1-8 Honcho Kawaguchi, Saitama 332-0012, Japan and TU-NIMS Joint Research Center, School of Materials Science and Engineering, Tianjin University, 92 Weijin Road, Nankai District, Tianjin, P. R. China.
authors.forename: Naoto
authors.initials: N
authors.lastname: Umezawa