A possibility as a new type of thermoelectric application on organic-inorganic hybrid perovsike ABI$_{3}$ system: A density functional theory study

The electronic structures of organic-inorganic hybrid systems ABI$_{3}$ (A $=$ CH$_{3}$NH$_{3}$, NH$_{2}$CHNH$_{2}$; B $=$ Sn, Pb; X $=$ I) in the distorted phase from their patent cubic phase are systematically studied using the first-principles calculations. Here, we examine thermoelectric properties for ABI$_{3}$ compounds based on the DFT electronic structures of their optimized crystal structures. The ABI$_{3}$ compounds should be considered for good thermoelectric application. We reveal that good thermoelectric performance of ABI$_{3}$ systems originate from large seebeck coefficients and low thermal conductivities. As a consequence, we predict that ABI$_{3}$ system is a promising material for new thermoelectric application compared to thermoelectric properties of well-known thermoelectric material Bi$_{2}$Te$_{3}$.