改进的Becke-Johnson交换势：用于太阳能电池应用的卤化铅的改进模拟
Modifed Becke-Johnson exchange potential: improved modelling of lead halides for solar cell applications
摘要：
我们报告第一性原理计算，在密度泛函理论，铅卤化物PbCl 2，PbBr 2，和CH 3 NH 3 PbBr 3-xClx，考虑到自旋轨道耦合。我们表明，当使用修改后的贝克-约翰逊交换势与一个合适的选择的定义参数，计算和实验之间的良好协议。然后，计算模型被用来研究取代甲基铵阳离子在CH 3 NH3 PbI 3和CH 3 NH3 PbBr 3与N2 H +5或N2 H +3，其中具有比甲基铵离子半径略小的效果。我们预测，一个相当大的下移的带隙的值发生这种替换。由此产生的化合物将把光吸收扩展到近红外区域，为太阳能电池创造出优秀的光收集器。
英文摘要：
We report first-principles calculations, within density functional theory, on the lead halide compounds PbCl2, PbBr2, and CH3NH3PbBr3-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 N2H+5 or N2H+3, 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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