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- 저자 : Anees P. (검색결과 1 건)
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Strain induced structural transformation, mechanical and phonon stability in silicene derived 2D-SiB
Manju M.S.,Siby Thomas,Anees P.,Sang Uck Lee,Ajith K. M. 한국공업화학회 2020 Journal of Industrial and Engineering Chemistry Vol.90 No.-
Two-dimensional monolayer SiB is a silicene derivative exhibiting buckling of atoms similar to that seenin silicene. This manuscript presents a systematic study of the strain-dependent variation of thestructural, mechanical, and dynamical properties of SiB. Strain was applied in the uniaxial armchair,uniaxial zigzag, and biaxial directions within the range of0.2 to 0.3. The resultant strain energy plotindicates anisotropic behavior of SiB in these directions. The SiB showed a mechanical strength that washigher than its counterpart, silicene, by an order of 30%. The elastic constant data from the undeformedSiB indicated an anisotropic nature, which was also seen with all the strain directions. Charge densitycontours, along with Bader charge analysis, confirmed the ionic nature of SiB in its original form. Thisnature became covalent as the strain varied from the compressive to the tensile regime in the uniaxialzigzag and biaxial directions. The majorfinding described in this manuscript is a newflat conformationhaving orthorhombic symmetry in contrast to the buckled structure. In addition, this material wasobserved to attain stability with the application of uniaxial tensile armchair and zigzag directionalstrains. Ab-initio molecular dynamics simulation confirmed the thermal stability of SiB in its newconformation.
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