1305.6895 (Harihar Behera et al.)

The Effect of Biaxial Strain on the Structural and Electronic Properties
of ZnS Monolayer: Full-Potential DFT Calculations    [PDF]

Harihar Behera, Gautam Mukhopadhyay

Our First-principles Full-Potential Density Functional Theory (DFT) calculations show that a monolayer of ZnS (ML-ZnS), which is predicted to adopt a graphene-like planar honeycomb structure with a direct band gap, undergoes strain-induced modifications in its structure and band gap when subjected to in-plane homogeneous biaxial strain (\delta). ML-ZnS gets buckled for compressive strain greater than 0.92 %; the buckling parameter \Delta (= 0.00 \AA for planar ML-ZnS) linearly increases with increasing compressive strain (\Delta = 0.435 \AA at \delta = - 5.25 %). A tensile strain of 2.91 % turns the direct band gap of ML-ZnS into indirect. Within our considered strain values of |\delta| < 6 %, the band gap shows linearly decreasing (non-linearly increasing as well as decreasing) variation with tensile (compressive) strain. These predictions may be exploited in future for potential applications in strain sensors and other nano-devices such as the nano-electromechanical systems (NEMS).

View original: http://arxiv.org/abs/1305.6895