Berlin 2018 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 36: 2D materials beyond graphene: TMDCs, silicene and relatives I
O 36.5: Vortrag
Dienstag, 13. März 2018, 15:00–15:15, MA 043
Investigating mechanical-high order elastic constants- and electronic properties of single layer borophene — mahdi faghihnasiri1, homayoun jafari2, •mostafa shabani1, and sina malakpour estalaki3 — 1department of physics, shahrood university of technology, shahrood, iran — 2department of physics, iran university of science and technology, tehran, iran — 3department of aerospace and mechanical engineering, university of notre dame, Indiana, usa
Very recently two-dimensional layers of boron atoms, so-called borophene, have been successfully synthesized on the silver surfaces and attracts tremendous interest.
Borophene exhibits various structural polymorphs all of which are metallic. In this work, under in-plane uniaxial/biaxial strain/stress, we employ first-principles density functional theory calculations to investigate the electronic and mechanical properties of three single-layer borophene sheets (β12, χ3, and striped borophene).
In the mechanical section, nonlinear in-plane elastic properties of borophene are calculated and we proposed a method to study high order elastic constants of the 2D rectangular structures. The continuum description of the elastic properties of monolayer borophene sheets is obtained using this method through ab initio density functional theory.
In electronic properties section by analyzing electronic band structure we observed an anisotropic behavior. Despite metallic character of borophene sheets, applying directional strain based on deformation matrices, create a band gap in some regions of Brillouin zones.