Tunable and enhanced thermoelectric properties in transition metal-terpyridine complex based molecular devices

The additional documents in the supplementary material include the side views (XY plane) of TM-Fe-3 with different twist angles to demonstrate the adequacy of the vacuum layer thickness, the convergence test results for different K-grids to prove the reliability of the transport properties, the configurations of TM-Fe-3 with different twist angle to visualize the exact manifestation of this regulation method, the chemical potential dependent ZT value of TM-Fe-3 with different twist angle to analyze changes in the ZT value peaks of the devices, the chemical potential ependent ZT value to help evaluate the shift of the ZT value peaks, and the molecular projected self-consistent Hamiltonians (MPSHs) to analyze changes in the conductance of the devices. They also encompass the phonon thermal conductance of more samples of doped configurations, and schematic of the configuration with the lowest phonon thermal conductance among these configurations.