PHOTOVOLTAIC PROPERTIES OF TWO-DIMENSIONAL (CH3NH3)2PB(SCN)2I2 PEROVSKITE: A COMBINED EXPERIMENTAL AND DENSITY FUNCTIONAL THEORY STUDY.
PHOTOVOLTAIC PROPERTIES OF TWO-DIMENSIONAL (CH3NH3)2PB(SCN)2I2 PEROVSKITE: A COMBINED EXPERIMENTAL AND DENSITY FUNCTIONAL THEORY STUDY.
We explore the photovoltaic-relevant properties of the 2D MA2Pb(SCN)2I2 (where MA = CH3NH3(+)) perovskite using a combination of materials synthesis, characterization and density functional theory calculation, and determine electronic properties of MA2Pb(SCN)2I2 that are significantly different from those previously reported in literature. The layered perovskite with mixed-anions exhibits an indirect bandgap of ∼2.04 eV, with a slightly larger direct bandgap of ∼2.