Prediction of Two Dimensional Materials Through Global Optimization

  • [2017-09-15]

    Speaker: Prof. XIANG Hongjun
    Fudan University
    Time: 2017-09-15 16:00
    Place: ROOM 9004, Hefei National Laboratory Building

    Detail:

    Abstract:
      In recent years, two-dimensional (2D) or quasi-2D materials have attracted numerous interests for their fascinating properties. It is highly desirable to design new functional 2D materials. A method based on the particle swarm optimization (PSO) algorithm is proposed to design 2D and Q2D materials. With this development, we discover several new functional 2D/Q2D materials: a new 2D semiconducting material C3N, which was recently confirmed experimentally; two hydrogenated materials of layered Si8H2 and Si6H2 possessing quasi-direct band gaps of 0.75 eV and 1.59 eV, respectively, which have potential for the applications in light emitting diode and photovoltaics devices; a new three-layer Q2D Bi4F4 structure, which is a 2D topological insulator with a large band gap (0.69 eV); 2D P4O4 and 2D P2O3 as good candidates for photochemical water splitting and a novel nanoscale multiple-state memory applications, respectively; 2D hexgonal CrN and CrB2 as 2D hyperferroelectric metals.

    Organizer: Hefei National Laboratory for Physical Sciences at the Microscale
       

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