论文标题
（准）二维铅卤化物钙钛矿的晶体结构预测
Crystal structure prediction of (quasi-)two-dimensional lead halide perovskites
论文作者
论文摘要
二维铅卤化物钙钛矿是光电子的有前途的材料，因为它们的性质与铅卤化物层的数量和有机垫片的选择的可调性。理性设计的物理理解主要需要了解晶体结构。通常以膜的形式制备2D铅卤化物钙钛矿，使结构的实验确定复杂化。为了实现实验性无法解决的结构以及高通量虚拟筛查的理论研究，我们提出了一种用于盐盐钙钛矿的晶体结构预测的算法。使用自动准备的经典潜力，我们表明我们的算法可以快速访问可用于进一步的第一原理研究的结构。
Two-dimensional lead halide perovskites are promising materials for optoelectronics due to the tunability of their properties with the number of lead halide layers and the choice of an organic spacer. Physical understanding for the rational design of materials primarily requires knowledge of crystal structure. 2D lead halide perovskites are usually prepared in the form of films complicating the experimental determination of structure. To enable theoretical studies of experimentally unresolvable structures as well as high-throughput virtual screening, we present an algorithm for crystal structure prediction of lead halide perovskites. Using automatically prepared classical potential we show that our algorithm enables fast access to a structure that can be used for further first-principles studies.
