Details

Autor(en) / Beteiligte

• M.S., Manju
• Thomas, Siby
• P., Anees
• Lee, Sang Uck
• M., Ajith K.

Titel

Strain induced structural transformation, mechanical and phonon stability in silicene derived 2D-SiB

Ist Teil von

• Journal of Industrial and Engineering Chemistry, 2020, 90(0), , pp.399-406

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2020

Quelle

Elsevier ScienceDirect Journals

Beschreibungen/Notizen

• Strain induced structural transformation, mechanical and phonon stability in silicene silicene derived 2D-SiB, Manju M. S., Ajith K. M., et al., J. Ind. Eng. Chem., Volume xx, Issue xx, 2020, Pages xxxx-xxxx. [Display omitted] •Strain induced phonon stability observed in the case of 2D-SiB.•A new flat conformation is identified in contrast to a buckled unstable SiB.•The elastic properties confirmed the anisotropic and anharmonic behaviors.•AIMD simulation predicts thermal stability of the new conformation at room temperature. Two-dimensional monolayer SiB is a silicene derivative exhibiting buckling of atoms similar to that seen in silicene. This manuscript presents a systematic study of the strain-dependent variation of the structural, mechanical, and dynamical properties of SiB. Strain was applied in the uniaxial armchair, uniaxial zigzag, and biaxial directions within the range of −0.2 to 0.3. The resultant strain energy plot indicates anisotropic behavior of SiB in these directions. The SiB showed a mechanical strength that was higher than its counterpart, silicene, by an order of 30%. The elastic constant data from the undeformed SiB indicated an anisotropic nature, which was also seen with all the strain directions. Charge density contours, along with Bader charge analysis, confirmed the ionic nature of SiB in its original form. This nature became covalent as the strain varied from the compressive to the tensile regime in the uniaxial zigzag and biaxial directions. The major finding described in this manuscript is a new flat conformation having orthorhombic symmetry in contrast to the buckled structure. In addition, this material was observed to attain stability with the application of uniaxial tensile armchair and zigzag directional strains. Ab-initio molecular dynamics simulation confirmed the thermal stability of SiB in its new conformation.