Crystal orientation-dependent tensile mechanical behavior and deformation mechanisms of zinc-blende ZnSe nanowires

ASMJ Islam and MS Hasan and MS Islam and AG Bhuiyan and C Stampfl and JW Park, SCIENTIFIC REPORTS, 13, 3532 (2023).

DOI: 10.1038/s41598-023-30601-3

Crystal deformation mechanisms and mechanical behaviors in semiconductor nanowires (NWs), in particular ZnSe NWs, exhibit a strong orientation dependence. However, very little is known about tensile deformation mechanisms for different crystal orientations. Here, the dependence of crystal orientations on mechanical properties and deformation mechanisms of zinc-blende ZnSe NWs are explored using molecular dynamics simulations. We find that the fracture strength of 111-oriented ZnSe NWs shows a higher value than that of 110 and 100-oriented ZnSe NWs. Square shape ZnSe NWs show greater value in terms of fracture strength and elastic modulus compared to a hexagonal shape at all considered diameters. With increasing temperature, the fracture stress and elastic modulus exhibit a sharp decrease. It is observed that the 111 planes are the deformation planes at lower temperatures for the 100 orientation; conversely, when the temperature is increased, the 100 plane is activated and contributes as the second principal cleavage plane. Most importantly, the 110-directed ZnSe NWs show the highest strain rate sensitivity compared to the other orientations due to the formation of many different cleavage planes with increasing strain rates. The calculated radial distribution function and potential energy per atom further validates the obtained results. This study is very important for the future development of efficient and reliable ZnSe NWs- based nanodevices and nanomechanical systems.

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