Electronic structure and photo absorption property of pseudo-cubic perovskites CH${}_3$NH${}_3$PbX${}_3$ (X=I, Br) including van der Waals interaction

Abstract

Using density functional theory with the inclusion of van der Waals (vdW) interaction, we have investigated electronic energy bands, density of states, effective masses of charge carriers, and photo absorption coefficients of pseudo-cubic CH${}_3$NH${}_3$PbX${}_3$ (X=I, Br). Our results confirm the direct bandgap of 1.49 (1.92) eV for X=I (Br) in the pseudo-cubic $Pm$ phase with lattice constant of 6.324 (5.966) Å, being agreed well with experiment and indicating the necessity of vdW correction. The calculated photo absorption coefficients for X=I (Br) have the onset at red (orange) color and the first peak around violet (ultraviolet) color in overall agreement with the experiment.

3pages, 3figures, App. Phys. Lett. 2015

References in corpus (4)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Revealing the role of organic cations in hybrid halide perovskites CH3NH3PbI3
• Oxide Heterostructures for Efficient Solar Cells

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• Revealing the stability and efficiency enhancement in mixed halide perovskites MAPb(I${}_{1-x}$Cl${}_x$)${}_3$ with ab initio calculations
• Determining Exciton Binding Energy and Reduced Effective Mass in Metal Tri-Halide Perovskites from Optical and Impedance Spectroscopy Measurements
• Theoretical investigation of the role of the organic cation in methylammonium lead iodide perovskite