In this work we studied the structural and dynamical properties of crystalline and amorphous Li₃PO₄/LiPON (four different materials) using computational approaches based on the Density-Functional Tight-Binding (DFTB) method. To the best of our knowledge, this is the first DFTB study of Li₃PO₄/LiPON. We observed both apical (N_a) and double-bridging (N_d), but not triple-bridging N (N_t) in crystalline and amorphous LiPON structures we generated, consistent with some literatures. For the dynamic properties, we calculated self-diffusivities of all species and ionic conductivities of all four different materials and results are in good agreement with other computational and experimental studies. We also performed bonding analysis to gain mechanistic understanding of factors affecting Li diffusion and conduction and we discussed our perspectives on the effect of N doping on the dynamics of all species (Li, P, O, N), not just Li, in LiPON.

在这项工作中，我们使用基于密度泛函紧密结合（DFTB）方法的计算方法研究了晶体和无定形Li ₃ PO ₄ / LiPON（四种不同材料）的结构和动力学性质。据我们所知，这是Li ₃ PO ₄ / LiPON的首次DFTB研究。我们同时观察到顶端（N _a）和双桥（N _d），但没有观察到三桥N（N _t），我们生成了晶体和非晶态LiPON结构，与一些文献一致。对于动力学性质，我们计算了所有四种材料的所有物种的自扩散率和离子电导率，结果与其他计算和实验研究非常吻合。我们还进行了键合分析，以获得对影响Li扩散和传导的因素的机械理解，并讨论了我们对Li掺杂中N掺杂对所有物种（Li，P，O，N）的动力学影响的观点，而不仅仅是Li。