Mechanical characteristics and thermal conductivity of defect single-layer buckled honeycomb germanene

Abstract

Abstract This study uses molecular dynamics (MD) simulation to investigate the defect rate, defect morphology, and different temperature effects on the mechanical properties, deformation behavior, and thermal conductivities of a single layer of germanene nanosheets via a tensile process. Samples are squeezed in the middle, leading to filling in minor defects. Young’s modulus and yield strength decrease with increasing temperature and defect rates. Young’s modulus in the armchair direction is larger than that in the zigzag direction, with the samples with a random porosity of 0%and 2% and smaller than the model with a random porosity of 4% to 10%. Young’s modulus in the armchair direction is larger than in the zigzag order with all the different pore shapes. The yield strength in the armchair direction is smaller than that in the zigzag at all temperatures, all different pore shapes, and all defect rates except for the sample with a random porosity of 2%. The thermal conductivity depends on the sample direction, the defect morphologies due to the shrinkage of membranes are complicated, and all are smaller than the thermal conductivity of a perfect sample. The thermal conductivity of the perfect sample is highest at 300 K.