Atomistic study of selenium doping effects on the mechanical properties of zinc-blende and wurtzite CdTe nanowires

CdSe x Te 1–x semiconductor materials, having potential to be used to design dependable and reproducible nanowire devices, require an extensive study of their mechanical behaviors. The uniaxial tensile deformation mechanism of CdSe x Te 1–x nanowires (NWs) with different Se dopant concentration are yet to be explored. By integrating theoretical analysis with computational simulation, this research demonstrated that Se doping in CdTe NWs influences the mechanical response and failure modes. Ultimate tensile strength (UTS) and elastic modulus (EM) were studied for both zinc-blende (ZB) and wurtzite (WZ) structures with different crystal orientations. The findings revealed that these mechanical properties increase linearly with increasing Se concentration in all cases. In addition, the WZ structures exhibited similar mechanical properties under both zigzag and armchair loadings, unlike the ZB structures, which exhibited a strong dependence on the crystal orientation. The [111]-oriented ZB structures showed the highest EM and UTS whereas [100]-oriented ZB structures showed lowest EM and UTS. The failure mechanism was explored for CdSe 50 Te 50 to underscore the influence of the dopant on the NWs failure for tensile loading. In both the cases of WZ structure, the failure planes were perpendicular to the loading direction. Furthermore, the failure plane varied with the Se content in ZB CdSe x Te 1–x . Atomic coordination and bond length affected by doping defined the alterations of mechanical properties and the preferred modes of failure. The significance of the interaction between doping elements and nanowire structures offers insights that unite material science and mechanics, contributing to the scientific understanding of solid materials’ behavior.