Due to the advances in the measurement and fabrication techniques at the nanoscale it is now possible to measure thermal transport across single molecule junctions[1], which makes it possible to consider nano-scale thermal devices. One of the building blocks for such thermal devices should be thermal switches. The aim of this study is to design a thermal switch, which is based on a single molecule junction and photoisomerism. We propose reversible photoisomerism as a key ingredient to build reversible thermal switches based on single molecule junctions. In this thesis, the thermal conductances of molecular junctions built by azobenzene and its derivatives are computed using density functional theory based tight binding method combined with atomistic Green’s functions. These molecules show photoisomeric behaviour by switching their three-dimensional structure when exposed to radiation. We investigate the effects of different linker groups as well as the details of the reservoirs. Carbon nanotubes are used as reservoirs, while generic reservoirs are also investigated to illuminate the effects of the reservoir details. We show that thermal conductance can be altered by switching the molecule from trans to cis configuration. The effect is robust under the change of the linkers that bind the molecules to the reservoirs and under the change of the particular molecular species.