Electronic and charge-transport properties of 1,1,2,3,4,5-hexaphenysilole (HPS) crystal from theoretical calculations

The structural, electronic, and charge transport properties of 1,1,2,3,4,5-hexaphenysilole (HPS) crystal are investigated using density functional theory (DFT). The influences of the temperature and pressure variations on the mechanical as well as the charge transport properties of HPS crystal are studied by molecular dynamics simulations combining with DFT calculations. By the analysis of the carrier mobilities and the band structures, we find that the hole may move slightly easier than the electron for the HPS crystal. MD simulation results show that moderately higher pressure and temperature are in favor of better charge transport properties for HPS crystals.