Paper 2D+MI-MoA2
Computational Characterization of 2D Perovskite Oxides Nanosheets

Monday, October 30, 2017, 2:00 pm, Room 15

The metal oxides known as perovskites are well-known for a variety useful properties, including piezoelectricity, ferroelectricity, and magnetism. The bulk form of these materials has been well-studied over the last few years with computational materials science methods to better understand their structure-property relationships. More recently, two-dimensional (2D) materials “beyond graphene” have attracted substantial attention because of the potential for electron confinement and engineering of the electronic structure. According to V. Gopalan & R. Engel-Herbert (Nat. Mater, 2016), there are 389 theoretical predicted perovskite bulk structures, ABO₃ , where over half of them have been synthesized. When the same structure is synthesized in 2D form, the stoichiometry becomes A_nB_n-1O_3n+1. To identify perovskite oxides that may be produced as free-standing nanosheets, different thickness and different crystal orientation respect to the normal surface will be considered. When density functional theory (DFT) calculations are performing to each possibility, the accurate formation energy, lattice parameter, ionic polarization, and electronic bandstructure will be obtained to reveal the new ferroelectric, magnetic, and other properties associated with the formation of 2D materials from normally three-dimensional perovskite materials. The work performed here will consist of high-throughput first principles calculations. The results will be added to a searchable on-line database of 2D materials and freely disseminated to the community.