Organometallic perovskite (OMHP) based solar cells, with higher than 24% of power conversion efficiency (PCE), attract special attention. High absorption coefficient is a property of such OMHPs. In this work the organometallic halide perovskite, methylamunium lead iodide (MAPbI₃), is partially substituted with two Ag and Cd atoms. The effect of substitution on structural and optoelectronic properties of the perovskite is studied, based on the ab-initio DFT method.Properties of MAPbI₃ andMAAB_xPb_1-xI₃(B_x=Ag_0.17 or Cd_0.5) perovskites, in their orthorhombic phase, are described. The energy band gaps are calculated here with PBE-GGA and HSE06 methods. The MAPbI₃ is characterized by its high absorption coefficient over the visible spectrum[1.65-3.26 eV: 750- 380 nm] compared toMAAg_0.17Pb_0.83I₃(α=10⁴ – 0.6x10⁵cm^-1), and MACd_0.5Pb_0.5I₃(α=1.5x10⁴ – 0.4x10⁵cm^-1).Low anisotropic electron and hole effective masses are calculated for all compounds in the range of 0.043 m₀-0.188 m₀.The anisotropy in optical properties for MACd_0.5Pb_0.5I₃, such as the absorption coefficient α, the dielectric constant ε and the refractive index n, is noticed. Enhancement in refractive index n of MAAg_0.17Pb_0.83I₃is also observed. The calculated values forn are 2.90, 2.75 and 2.00 for MAAg_0.17Pb_0.83I₃, MAPbI₃ and MACd_0.5Pb_0.5I_3, respectively, at 2.5 eV energy peak value. The values for κ are 1.4, 1.8, and 1.2 for MAAg_0.17Pb_0.83I₃, MAPbI₃ and MACd_0.5Pb_0.5I_3, respectively, at 3.5 eV energy peak value.

Title

Organic Electronoics

Publisher

Elsevier

Publisher Country

Netherlands

Indexing

Thomson Reuters

Impact Factor

3.459

Publication Type

Prtinted only

Volume

75

Year

2019

Pages

105393