2013/05/31 by Harihar Behera, Gautam Mukhopadhyay
Physics and Astronomy · #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1088/0022-3727/47/7/075302
published as J. Phys. D: Appl. Phys. 47 (2014) 075302 (5pp) · 8 pages including the cover page. 5 figures. arXiv admin note: text overlap with arXiv:1210.3309
arxiv created 2014/01/24 · arxiv updated 2014/01/27
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 (δ). ML-ZnS gets buckled for compressive strain greater than 0.92%; the buckling parameter Δ (= 0.00 Å for planar ML-ZnS) linearly increases with increasing compressive strain (Δ= 0.435 Å at δ= - 5.25%). A tensile strain of 2.91% turns the direct band gap of ML-ZnS into indirect. Within our considered strain values of |δ| < 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).