Bacaksız, CihanŞenger, Ramazan TuğrulŞahin, Hasan2017-11-132017-11-132017Bacaksız, C., Senger, R. T., and Şahin, H. (2017). Ultra-thin ZnSe: Anisotropic and flexible crystal structure. Applied Surface Science, 409, 426-430. doi:10.1016/j.apsusc.2017.03.0390169-43321873-55840169-4332http://doi.org/10.1016/j.apsusc.2017.03.039https://hdl.handle.net/11147/6455By performing density functional theory-based calculations, we investigate the structural, electronic, and mechanical properties of the thinnest ever ZnSe crystal [11]. The vibrational spectrum analysis reveals that the monolayer ZnSe is dynamically stable and has flexible nature with its soft phonon modes. In addition, a direct electronic band gap is found at the gamma point for the monolayer structure of ZnSe. We also elucidate that the monolayer ZnSe has angle dependent in-plane elastic parameters. In particular, the in-plane stiffness values are found to be 2.07 and 6.89 N/m for the arm-chair and zig-zag directions, respectively. The angle dependency is also valid for the Poisson ratio of the monolayer ZnSe. More significantly, the in-plane stiffness of the monolayer ZnSe is the one-tenth of Young modulus of bulk zb-ZnSe which indicates that the monolayer ZnSe is a quite flexible single layer crystal. With its flexible nature and in-plane anisotropic mechanical properties, the monolayer ZnSe is a good candidate for nanoscale mechanical applications.eninfo:eu-repo/semantics/openAccessCrystal structureDensity functional theoryMonolayer structuresArticle2-s2.0-8501542094910.1016/j.apsusc.2017.03.03910.1016/j.apsusc.2017.03.039