新材料

理论与计算化学、有机光电材料、能源材料

密度泛函理论;分子重组能;电荷传输;迁移率;Ir配合物;Ppv齐聚物;激子离域长度;辅助配体;品管圈;患者

Electronic Structure;Self-assembly;Supramolecular Chemistry;Charge Transport;Hydrostatic Pressure;Intermolecular Interaction;Fluorescent Spectra;Density Functional Theory;Terpyridine;Transition Metal Complexes

1.Jiaqi Li, Fei Zhao, Yanan Chen, Mingfan Zhang, Tingyu Li and Houyu Zhang*, Color tuning of di-boron derived TADF emitters: molecular design and property prediction J. Mater. Chem. C,2021 DOI: https://doi.org/10.1039/D1TC03345J
2.Fei Zhao, Jiaqi Li, Yanan Chen, Mingfan Zhang, Houyu Zhang*, Photocatalytic activity of co-doped Janus monolayer MoSSe for solar water splitting: A computational investigation Appl. Surf. Sci. 2021,544, 148741 DOI: https://doi.org/10.1016/j.apsusc.2020.148741
3.Zhixiang Wang, Chongping Song, Jiaqi Li, Ping Li, and Houyu Zhang*，Modulation of Electron-Donating Ability in D−A−A Small Molecules for Application in Organic Solar Cells, J. Phys. Chem. C 2019, 123, 1069−1081. DOI: https://doi.org/10.1021/acs.jpcc.8b10038
4.Chongping Song, Jia Tang, Jiaqi Li, Zhixiang Wang, Ping Li, and Houyu Zhang*, Quantum-Chemical Insights into the Phosphorescence Efficiencies of Blue-Emitting Platinum Complexes with Phenylene-Bridged Pincer Ligands, Inorg. Chem. 2018, 57, 12174-12186. DOI: https://doi.org/10.1021/acs.inorgchem.8b01828
5.Ping Li, Zhixiang Wang, Chongping Song and Houyu Zhang*，Rigid fused π-spacers in D−π−A type molecules for dye-sensitized solar cells: a computational investigation, J. Mater. Chem. C, 2017, 5, 11454. DOI: https://doi.org/10.1039/c7tc03112b

1. 有机光电材料激子态动力学研究
立项时间: 2011-2013 项目经费：320000

2. 超分子晶体有序结构及光谱的理论研究
立项时间: 2012-2015 项目经费：610000