Organic solar cell donor data for submitted paper: "Predicting power conversion efficiency of organic photovoltaics: models and data analysis"

This dataset is provided as supporting information for the submitted paper: "Predicting power conversion efficiency of organic photovoltaics: models and data analysis". The dataset consists of two CSV files. The first CSV file contains data on the characteristics of organic solar cell donor candidates obtained from the Harvard Clean Energy Project Database (CEPDB). This includes SMILES strings, HOMO, LUMO, and Scharber Equation parameters derived by means of density functional theory. The second CSV file contains experimental data obtained from the Harvard Organic Photovoltaic 15 (HOPV15) dataset, including SMILES strings, solar cell architecture, HOMO, LUMO, optical and electronic gaps, power conversion efficiency, open circuit voltages, short circuit currents, and fill factors.本数据集作为已投稿论文《有机光伏功率转换效率预测：模型与数据分析》的支撑信息提供。该数据集包含两个CSV文件：第一个CSV文件的数据源自哈佛清洁能源项目数据库（Harvard Clean Energy Project Database, CEPDB），涵盖有机太阳能电池给体候选材料的特征信息，包括通过密度泛函理论（Density Functional Theory, DFT）推导得到的SMILES字符串（Simplified Molecular Input Line Entry System, SMILES）、最高占据分子轨道（Highest Occupied Molecular Orbital, HOMO）、最低未占据分子轨道（Lowest Unoccupied Molecular Orbital, LUMO）以及沙伯（Scharber）方程参数；第二个CSV文件包含来自哈佛有机光伏15（Harvard Organic Photovoltaic 15, HOPV15）数据集的实验数据，具体包括SMILES字符串、太阳能电池架构、HOMO、LUMO、光学带隙与电子带隙、功率转换效率、开路电压、短路电流以及填充因子。

搜集汇总

背景与挑战

背景概述

该数据集为有机太阳能电池供体材料研究提供支持，包含两个CSV文件：第一个文件基于哈佛清洁能源项目数据库，涵盖供体候选材料的分子结构（SMILES字符串）和电学特性（如HOMO、LUMO）；第二个文件整合哈佛有机光伏15数据集的实验数据，包括太阳能电池架构、性能参数（如功率转换效率）等。数据集旨在促进有机光伏材料功率转换效率的预测模型开发，适用于材料科学和能源研究领域。