Design of two-dimensional hybrid organic–inorganic perovskite for solar cell

Abstract

Two-dimensional (2D) hybrid organic–inorganic perovskite (HOIP) materials have been attracted much attention in solar cells due to outstanding photovoltaic efficiency and high stability over the last few years. In this paper, we present first-principles design on Sn-based 2D HOIPs on the electronic properties and crystal structural by doping Cs atoms with different composition ratio. Our calculated results clearly reveal that Cs atom not only can be easily induced due to the low formation energy, but also can effectively impact on electronic properties with different concentrations. The band gap of Cs-doped Sn-based 2D HOIPs is decreased from 1.19 eV to 1.12 eV. We also revealed that carrier effective mass also can effectively be reduced by choosing appropriate ratio of Cs atom. Our results demonstrate that Sn-based 2D HOIPs by doping Cs atoms may be great substitute for the conventional Pb-based 3D HOIPs. The high power conversion efficiency (PCE) of Sn-based two-dimensional hybrid organic–inorganic perovskite in solar cells maybe achieved with suitable band gap, high performance, great atmospheric stability.

Keywords

• Green energy system
• Two-dimensional hybrid organic–inorganic perovskite
• Electronic properties
• Effective mass
• First-principles calculation