论文标题
在分层混合有机无机铅卤化物钙钛矿中对Trions和Biexcitons的模拟
Simulations of Trions and Biexcitons in Layered Hybrid Organic-Inorganic Lead Halide Perovskites
论文作者
论文摘要
层状HOIP的表现像具有不可忽略的介电对比度的原子二维量子孔，具有强烈的电子相互作用，导致具有500 MEV阶的结合能的紧密结合的激子。这些强烈的相互作用表明，由于分层HOIP的复杂性，很难在数值上研究较大的激子复合物（例如Trions和Biexcitons）。在这里，我们建议使用分层HOIP中的激素复合物的模型哈密顿型模型，并使用扩散的蒙特卡洛和非常大的变异计算与显式相关的高斯基本函数的组合研究了Trions和Biexcitons的相关本征函数。这些复合物的结合能和空间结构是层厚度的函数。最薄的层状HOIP的TRION和BIEXCITON的结合能分别为35 MeV和44 MeV，而单个去角质层的结合能预计具有TRIONS和BIEXCITON，具有相等的结合元素为48 MEV。我们将我们的发现与可用的实验数据以及其他准二维材料的发现进行了比较。
Behaving like atomically-precise two-dimensional quantum wells with non-negligible dielectric contrast, the layered HOIPs have strong electronic interactions leading to tightly bound excitons with binding energies on the order of 500 meV. These strong interactions suggest the possibility of larger excitonic complexes like trions and biexcitons, which are hard to study numerically due to the complexity of the layered HOIPs. Here, we propose and parameterize a model Hamiltonian for excitonic complexes in layered HOIPs and we study the correlated eigenfunctions of trions and biexcitons using a combination of diffusion Monte Carlo and very large variational calculations with explicitly correlated Gaussian basis functions. Binding energies and spatial structures of these complexes are presented as a function of the layer thickness. The trion and biexciton of the thinnest layered HOIP have binding energies of 35 meV and 44 meV, respectively, whereas a single exfoliated layer is predicted to have trions and biexcitons with equal binding enegies of 48 meV. We compare our findings to available experimental data and to that of other quasi-two-dimensional materials.
