宽带隙高稳定性的多元、多维度钙钛矿材料结构设计数据

该子数据集包括基于钙钛矿多维结构中的范德华力影响、不同组分的杂化，动态模拟的局域化高斯基组优化第一性原理动力学方法，建立钙钛矿材料组分、维度与电子构型、几何结构的模型；计算机模拟研究宽带隙钙钛矿B位基团取代对带隙及维度的影响，揭示了B位的阳离子改变对钙钛矿骨架结构维度的影响机制，建立锑基二维钙钛矿电子结构模型；对X位进行卤素取代和电子结构的模拟，分析了宽带隙钙钛矿骨架的结构变化、吸附能和半导体材料与不同气体分子之间的电荷转移，验证了量子动力学模拟在吸附机理研究中的适用性和有效性，建立了混合卤素宽带隙钙钛矿材料在外界驱动力下内部离子迁移的路径；获得了有机无机杂化宽带隙钙钛矿材料在湿度或加热、光照条件下的降解过程理论模型。

This subset dataset is built upon the first-principles molecular dynamics method optimized with localized Gaussian basis sets for dynamic simulations, accounting for van der Waals interactions and compositional hybridization in the multi-dimensional structures of perovskites, to develop models correlating the composition, dimensionality, electronic configuration and geometric structure of perovskite materials. Computer simulations were carried out to study the effects of B-site group substitution on the band gap and dimensionality of wide-band-gap perovskites, uncovering the mechanism by which B-site cation modification alters the dimensionality of the perovskite framework, and establishing electronic structure models for antimony-based two-dimensional (2D) perovskites. Simulations of halogen substitution at the X-site and electronic structures were conducted, with analyses performed on the structural changes of the wide-band-gap perovskite framework, adsorption energies, and charge transfer between the semiconductor material and various gas molecules. The applicability and effectiveness of quantum dynamics simulations in adsorption mechanism research were validated, and the internal ion migration pathways of mixed-halide wide-band-gap perovskite materials under external driving forces were established. Theoretical models for the degradation processes of organic-inorganic hybrid wide-band-gap perovskite materials under humidity, heating or illumination conditions were also obtained.

搜集汇总

背景与挑战

背景概述

该数据集聚焦于宽带隙高稳定性的多元、多维度钙钛矿材料的结构设计，通过计算机模拟和理论模型研究了钙钛矿材料的组分、维度与电子构型、几何结构的关系，揭示了B位阳离子改变对钙钛矿骨架结构维度的影响机制，并验证了量子动力学模拟在吸附机理研究中的适用性和有效性。