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We report first-principles calculations, within density functional theory, onthe lead halide compounds PbCl2, PbBr2, and CH3NH3PbBr3-xClx, taking intoaccount spin-orbit coupling. We show that, when the modified Becke-Johnsonexchange potential is used with a suitable choice of defining parameters,excellent agreement between calculations and experiment is obtained. Thecomputational model is then used to study the effect of replacing themethylammonium cation in CH3NH3PbI3 and CH3NH3PbBr3 with either N2H+5 or N2H+3,which have slightly smaller ionic radii than methylammonium. We predict that aconsiderable downshift in the values of the band gaps occurs with thisreplacement. The resulting compounds would extend optical absorption down tothe near-infrared region, creating excellent light harvesters for solar cells.

Modifed Becke-Johnson exchange potential: improved modelling of lead halides for solar cell applications