Solar Energy Materials and Solar Cells, Vol.180, 266-270, 2018
Tuning the optical and electrical properties of orthorhombic hybrid perovskite CH3NH3PbI3 by first-principles simulations: Strain-engineering
Perovskite based solar cells such as orthorhombic hybrid perovskite CH3NH3PbI3 (OHP- CH3NH3PbI3) have shown extraordinary power conversion efficiencies exceeding 20%. Nevertheless, the macroscopic performances of these materials and the microscopic mechanism of the photovoltaic performance of OHP-CH3NH3PbI3 based solar cells are not fully understood yet. For example, the fluctuation and orientation of CH3NH3+ cations and their impact on relevant processes such as charge recombination and exciton dissociation are still inadequately understood. By first-principles simulations, we show that the band gap and the transport properties of OHP-CH3NH3PbI3 can be controlled by using simple strain conditions. With the appropriate strain, e.g. 5% (tensile or compressive), the conduction type can be rotated from an n type to a p type and vice versa, depending on the kind of process (tension or compression). This can lead to creating materials and devices with huge control over their physical properties for a wide range of applications, ranging from photovoltaic to photocatalysis.
Keywords:First principles calculation;Strain;Orthorhombic hybrid perovskite;CH3NH3PbI3;Photovoltaic;Solar cells