Stability and carrier mobility of organic-inorganic hybrid perovskite CHNHPbI in two-dimensional limit.

Recently, atomically thin organic-inorganic hybrid perovskites have been synthesized experimentally, which opens up new opportunities for exploring their novel properties in the 2D limit. Based on the comparative density functional theory calculation with and without spin-orbit coupling effects, the stability, electronic structure, and carrier mobility of the two-dimensional organic-inorganic hybrid perovskites MAPbI (MA = CHNH) have been investigated systemically. Two single-unit-cell-thick 2D MAPbI terminated by PbI and CHNHI are constructed, and their thermodynamic stabilities are also evaluated using the first-principles constrained thermodynamics method.