M(OH)2 (M = Ni, Fe, Co) two-dimensional materials and investigation of their electronic properties through computational methods
Michael Nagli a, Maytal Caspary-Toroker a
a Department of Materials Science and Engineering, Technion – Israel Institute of Technology, Haifa 3200003, Israel
Materials for Sustainable Development Conference (MATSUS)
Proceedings of nanoGe September Meeting 2017 (NFM17)
SF1: Material and Device Innovations for the Practical Implementation of Solar Fuels (SolarFuel17)
Barcelona, Spain, 2017 September 4th - 9th
Organizers: Wilson Smith and Ki Tae Nam
Poster, Michael Nagli, 015
Publication date: 20th June 2016

With increasing miniaturization of devices and development of new processing methods, there is a growing effort in the discovery and development of new two-dimensional (2D) materials for various device applications. Layered materials, in which the bulk layers can be separated into two-dimensional sheets, are of particular interest. Those sheets could be used as basic building blocks for tailored mixed-dimensional heterostructures with tunable properties.

Transition metal based layered double hydroxides (LDH) is a promising family of materials for this purpose. Transition metal LDH's, such as Ni(OH)2, are long known and are either already used or could be used for various applications. Among the applications are energy storage devices, photocatalysis, supercapacitors, spin devices and more.
In my research I investigate Ni(OH)2, Fe(OH)2 and Co(OH)2 two-dimensional materials and heterostructures through computational methods in order to characterize their properties and to explore possible applications of those materials.

Density Functional Theory (DFT) is employed to investigate the electronic structure, transport properties, and chemical properties of the selected materials. DFT is a method for solving the stationary (time independent) Schrodinger's equation under Born-Oppenheimer approximation. The equation is solved numerically though a self-consistent iterative process. The solution gives us the ground state electron density and the ground state energy for a given system. It is possible to derive various observable quantities from the solution, allowing us to study physical and chemical properties of our materials.

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