Effect of halide-mixing on the electronic transport properties of organometallic perovskites

• Electronic transport in CH3NH3PbI3-xClx and CH3NH3PbI3-xBx is studied.
• DFT and nonequilibrium Green’s formalism is used in the calculations.
• Halide mixing has a major impact on the electronic transport.
• The electronic transport can be increased by more than a factor of 4.
• Largest conductance is observed for small concentration of halide substitutions.
• Our findings are in good agreement with the recent experiment.

Using density-functional theory in combination with the nonequilibrium Green׳s function formalism, we study the effect of iodide/chloride and iodide/bromide mixing on the electronic transport in lead based organometallic perovskite CH3NH3PbI3, which is known to be an effective tool to tune the electronic and optical properties of such materials. We found that depending on the level and position of the halide-mixing, the electronic transport can be increased by more than a factor of 4 for a given voltage biasing. The largest current is observed for small concentration of bromide substitutions located at the equatorial sites. However, full halide substitution has a negative effect on the transport properties of this material: the current drops by an order of magnitude for both CH3NH3PbCl3 and CH3NH3PbBr3 samples.