Thermal Conductivity and Tensile Response of Phosphorene Nanosheets with Vacancy Defects

B Liu and LC Bai and EA Korznikova and SV Dmitriev and AWK Law and K Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 13876-13887 (2017).

DOI: 10.1021/acs.jpcc.7b02933

Phosphorene, a newly discovered member of the two-dimensional nanomaterials family, has attracted intensive interest recently. In this paper, molecular dynamic simulations have been conducted to investigate the thermal conductivity and tensile response of phosphorene nanosheets containing vacancy defects. Three vacancy types, the single-vacancy and two types of divacancies, have been considered. The simulation results show that both the thermal conductivity and mechanical strength are highly anisotropic and are largely reduced by the defects. Interestingly, the effects of the defects are also anisotropic and the anisotropy occurs between the two types of divacancies. Along the armchair direction, one type divacancy leads to better thermal and mechanical properties than the other type, while this relation reverses along the zigzag direction. For the thermal conductivity, the effects of strain and temperature have also been studied. As the temperature increases, the thermal conductivity decreases, particularly along the armchair direction. Moreover, the temperature dependence is weakened when the defects are presented. Under the tensile loading, regardless of the presence of defects, the thermal conductivity along the armchair direction increases with the strain monotonically, while that along the zigzag direction shows a nonmonotonic dependence. Overall, these findings provide helpful insights for the understanding of the thermal and mechanical properties of phosphorene, and have significance for its future applications in novel electronic devices.

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