Grain boundaries (GBs) in two-dimensional materials have attracted great attention in recent years due to its unique physical properties. However, many questions are still unanswered about the influence of external factors on their thermal properties. Thus, we want to provide some insights in understanding the influence of strain on the thermal transport in 2D materials with grain boundaries. To do this, we employ Green’s functions technique combined with DFTB theory. Our main focuses are grain boundaries in novel two-dimensional materials like hBN, Phosphorene, and MoS2, which are potential candidates for developing novel approaches to nanoscale electronics and phononics. Among the GBs studied in the present work (5|7 and 4|8), 4|8 GB has the stronger influence on the thermal transport. Moreover, we have found an anomalous behavior of the thermal conductance after increasing the uniaxial strain. This trend is associated to the strain dependence of the bond length and the force constants of the material.
Grain boundaries (GBs) in two-dimensional materials have attracted great attention in recent years due to its unique physical properties. However, many questions are still unanswered about the influence of external factors on their thermal properties. Thus, we want to provide some insights in understanding the influence of strain on the thermal transport in 2D materials with grain boundaries. To do this, we employ Green’s functions technique combined with DFTB theory. Our main focuses are grain boundaries in novel two-dimensional materials like hBN, Phosphorene, and MoS2, which are potential candidates for developing novel approaches to nanoscale electronics and phononics. Among the GBs studied in the present work (5|7 and 4|8), 4|8 GB has the stronger influence on the thermal transport. Moreover, we have found an anomalous behavior of the thermal conductance after increasing the uniaxial strain. This trend is associated to the strain dependence of the bond length and the force constants of the material.
