Structural Disorder of CuO, ZnO, and CuO/ZnO Nanowires and Their Effect on Thermal Conductivity

In this work, the structural defects and thermal conductivity of CuO, ZnO, CuO/ZnO nanowires have been studied, using molecular dynamics simulation with COMB3 potential. The initial parameters atoms positions were taken from reports bulk materials tenorite wurtzite structures, respectively. Nanowires grown along c-axis, as observed experimentally. results confirm apparition in systems after a formation grains to reduce energy nanowires. CuO case, lack periodicity basal plane causes contraction effect over network parameter b monoclinic structure Cu-O distance reduction. [A constriction on inclined planes, product surface charges, deforms nanowire, generating undulations. ZnO nanowires, decrease Zn-Zn produced nanowire length. A was evident charges. It presented bond reduction effect, which larger at ends nanowire. come distortions crystalline lattice rather than CuO. calculated temperatures between 200 K 600 Green–Kubo equation. Results showed similar values those reported experimentally, characteristic maximum trends semiconductors. Our suggest that appear free substrate, are not related mismatch.