Modified Becke-Johnson exchange potential: improved modeling of lead halides for solar cell applications

Radi A. Jishi; Radi A. Jishi

doi:10.3934/matersci.2016.1.149

AIMS Materials Science

2016, Volume 3, Issue 1: 149-159. doi: 10.3934/matersci.2016.1.149

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Modified Becke-Johnson exchange potential: improved modeling of lead halides for solar cell applications

Radi A. Jishi ^,

Department of Physics, California State University, Los Angeles, California, U.S.A

Received: 20 December 2015 Accepted: 11 January 2016 Published: 18 January 2016

We report first-principles calculations, within density functional theory, on the lead halide compounds PbCl₂, PbBr₂, and CH₃NH₃PbBr_3−xClx, taking into account spin-orbit coupling. We show that, when the modified Becke-Johnson exchange potential is used with a suitable choice of defining parameters, excellent agreement between calculations and experiment is obtained. The computational model is then used to study the effect of replacing the methylammonium cation in CH₃NH₃PbI₃ and CH₃NH₃PbBr₃ with either N₂H₅⁺or N₂H₃⁺, which have slightly smaller ionic radii than methylammonium. We predict that a considerable downshift in the values of the band gaps occurs with this replacement. The resulting compounds would extend optical absorption down to the near-infrared region, creating excellent light harvesters for solar cells.
- DFT,
- lead halides,
- mBJ,
- perovskites,
- photovoltaics,
- solar cells,
- spin-orbit
Citation: Radi A. Jishi. Modified Becke-Johnson exchange potential: improved modeling of lead halides for solar cell applications[J]. AIMS Materials Science, 2016, 3(1): 149-159. doi: 10.3934/matersci.2016.1.149

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Abstract

We report first-principles calculations, within density functional theory, on the lead halide compounds PbCl₂, PbBr₂, and CH₃NH₃PbBr_3−xClx, taking into account spin-orbit coupling. We show that, when the modified Becke-Johnson exchange potential is used with a suitable choice of defining parameters, excellent agreement between calculations and experiment is obtained. The computational model is then used to study the effect of replacing the methylammonium cation in CH₃NH₃PbI₃ and CH₃NH₃PbBr₃ with either N₂H₅⁺or N₂H₃⁺, which have slightly smaller ionic radii than methylammonium. We predict that a considerable downshift in the values of the band gaps occurs with this replacement. The resulting compounds would extend optical absorption down to the near-infrared region, creating excellent light harvesters for solar cells.

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