Hadeel Moustafa: Identification of 1D materials through database screening

Department of Physics Technical University of Denmark.  1D materials [1] are an interesting subset of materials with promising applications in batteries, photonic crystals and as electronic interconnects. 1D materials also present the possibility of combining them with other 1D materials or higher dimensional materials to create new hetero-structures with novel physical properties [2]. Another potential application could be in heterogeneous catalysis, where the restricted geometry of 1D materials might lead to new types of atomic sites with different chemical characteristics.  We identify potential 1D materials  through a screening procedure applied to the ICSD and the COD. We employ the dimensionality scoring parameter defined in ref [3], which is based exclusively on the atomic geometry. The algorithm extract one-dimensional components from periodic three-dimensional crystals.  So far 201 compounds have been studied. Their basic properties like atomic structure, stability (heat of formation and convex hull), band structure, density of state and work function have been calculated. They are furthermore characterized using symmetry and grouped together using a clustering algorithm based on the root-mean-square-distance.  In the future we expect to construct new potential 1D materials by element substitution in the constructed database.  [1] G. Cheon, K. N. Duerloo, et al. Data Mining for New 2- and 1-D Weakly Bonded Solids and Lattice-Commensurate Heterostructures. Nano Letters, 17(3):1915–1923, 2017. [2] D. Jariwala, T. J. Marks, and M. C. Hersam. Mixed-dimensional van der waals heterostructures. Nature materials, 16(2):170, 2017. [3] P. M. Larsen, M. Pandey, et al. Definition of a scoring parameter to identify low-dimensional materials components. Phys. Rev. materials 3(3):034003, 2019. Hadeel Moustafa is supervised by Professor Karsten W. Jacobsen, Department of Physics Technical University of Denmark.