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Mechanical and strain-tunable electronic properties of the SnS monolayer

جمعه, 12 بهمن 1397 ساعت 19:33
خواندن 76 دفعه

By means of first-principles calculations, the mechanical properties and the strain-dependent electronic band structure of the orthorhombic SnS monolayer were investigated. In an attempt to investigate the elasticity of this material, six deformation modes were considered. The stability of this configuration against these external tensions was assessed, and the second-order elastic constants were found to be C11 = 45.2 N/m, C22 = 25.3 N/m, C12 = 18.0 N/m, and C66 = 54.3 N/m. The third- and fourth-order elastic constants, which shed light on the material behavior at strains above the harmonic region, were also determined. The stress-strain relationships imply that the SnS monolayer can withstand tensile strains up to 0.075, 0.29, and 0.12 for uniaxial strain along the a direction, uniaxial strain along the b direction, and biaxial strain, respectively. Moreover, a study of the electronic band structure of the SnS monolayer shows that this indirect band gap semiconductor when exposed to a marginal uniaxial or biaxial strain (about 2%) experiences a transition to a direct band gap semiconductor with a moderate band gap (<2.7 eV). This transition merely occurs when tensile strain is exerted. Our findings suggest that under compressive strain, this semiconducting material maintains its indirect band gap nature, and the band gap predominately declines. Lastly, the band splitting that arises from spin-orbit interactions in most cases vanishes when strain is applied. However, compressive strain along the a direction and tensile strain along the b direction are two exceptions, in which the former strengthens the spin-orbit effects and for the latter, band splitting remains almost unchanged.

 

Ref: https://www.sciencedirect.com/science/article/abs/pii/S0022369718302075

 

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