Computational Materials Science Group (Jingrui Li) - Jingrui Li
2024
Fang Pan, Lin Yang, Zhuangde Jiang, Wei Ren, Zuo-Guang Ye, Jingrui Li. Effects of model size in density-functional-theory study of alloys: A case study of CsPbBr2Cl. arXiv:2406.18013 (2024).
Jingrui Li, Fang Pan, Guo-Xu Zhang, Zenghui Liu, Hua Dong, Dawei Wang, Zhuangde Jiang, Wei Ren, Zuo-Guang Ye, Milica Todorović, Patrick Rinke. Structural disorder by octahedral tilting in inorganic halide perovskites: New insight with Bayesian optimization. Small Struct. (accepted) (2024).
Fang Pan, Junni Zhai, Jinyu Chen, Lin Yang, Hua Dong, Fang Yuan, Zhuangde Jiang, Wei Ren, Zuo-Guang Ye, Guo-Xu Zhang, Jingrui Li. Mixed-halide perovskite alloys CsPb(I1–xBrx)3 and CsPb(Br1–xClx)3: New insight of configurational entropy effect from first-principles and phase diagrams. Chem. Mater. 36 3957 (2024).
Hongyan Wan, Zenghui Liu, Wenhao Yang, Nan Zhang, Meng Shen, Zheyi An, Pan Gao, Guanjie Zhang, Jingrui Li, Gang Niu, Shenglin Jiang, Wei Ren, Zuo-Guang Ye. High strain and energy-storage density across a wide temperature range in fine PbHfO3 ceramics. Acta Mater. 267 119715 (2024).
Ruoyao Xu, Fang Pan, Jinyu Chen, Jingrui Li, Yingguo Yang, Yulu Sun, Xinyi Zhu, Peizhou Li, Xiangrong Cao, Jun Xi, Jie Xu, Fang Yuan, Jinfei Dai, Chuantian Zuo, Liming Ding, Hua Dong, Alex K‐Y Jen, Zhaoxin Wu. Optimizing the buried interface in flexible perovskite solar cells to achieve over 24% efficiency and long‐term stability. Adv. Mater. 36 2308039 (2024).
Zhihang Zhang, Bo Jiao, Fang Pan, Jianing Wang, Jingrui Li, Zezhou Liang, Haomiao Li, Lihe Yan, Dongdong Wang, Guijiang Zhou, Xun Hou, Zhaoxin Wu. Dion‐Jacobson 2D perovskite 2AMPPbBr4 with type II band alignment for highly sensitive X‐ray detection. Adv. Mater. Technol. 9 2400102 (2024).
Jianing Duan, Jingrui Li, Giorgio Divitini, Daniele Cortecchia, Fang Yuan, Jiaxue You, Shengzhong Frank Liu, Annamaria Petrozza, Zhaoxin Wu, Jun Xi. Two‐dimensional hybrid perovskites: From static and dynamic structures to potential applications. Adv. Mater. 36 2403455 (2024).
2023
Peizhou Li, Xiangrong Cao, Jingrui Li, Bo Jiao, Xun Hou, Feng Hao, Zhijun Ning, Zuqiang Bian, Jun Xi, Liming Ding, Zhaoxin Wu, Hua Dong. Ligand engineering in tin-based perovskite solar cells. Nano-Micro Lett. 15 167 (2023).
Pascal Henkel, Jingrui Li, G Krishnamurthy Grandhi, Paola Vivo, Patrick Rinke. Screening mixed-metal Sn2M(III)Ch2X3 chalcohalides for photovoltaic applications. Chem. Mater. 35 7761 (2023).
Haodan Guo, Wanchun Xiang, Yanyan Fang, Jingrui Li, Yuan Lin. Molecular bridge on buried interface for efficient and stable perovskite solar cells. Angew. Chem. Int. Ed. 135 e202304568 (2023).
Xiangrong Cao, Peizhou Li, Xinyi Zhu, Haomiao Li, Ruoyao Xu, Jingrui Li, Lin Ma, Hua Dong, Zhaoxin Wu. Nonfullerene agent enables efficient and stable tin‐based perovskite solar cells. Solar RRL 7 2300268 (2023).
Hongyan Wan, Zenghui Liu, Fangping Zhuo, Jingwen Xi, Pan Gao, Kun Zheng, Luyue Jiang, Jun Xu, Jingrui Li, Jie Zhang, Jian Zhuang, Gang Niu, Nan Zhang, Wei Ren, Zuo-Guang Ye. Synergistic design of a new PbHfO3-based antiferroelectric solid solution with high energy storage and large strain performances under low electric fields. J. Mater. Chem. A 11 25484 (2023).
Zenghui Liu, Jun Xu, Junni Zhai, Zhixuan Guo, HongyanWan, Tao Xue, Jingrui Li, Gang Niu, Peng Shi, Lingyan Wang, Wei Ren, Bian Tian, Hongzhong Liu, Zhuangde Jiang, Zuo-Guang Ye. Sintering temperature–induced structural transition in LaCrO3-based conducting oxides synthesized from nano-powders. J. Am. Ceram. Soc. 106 3209 (2023).
Chunrong Zhu, Chenjing Zhao, Fang Yuan, Yuren Li, Jingrui Li, Xiaoyun Liu, Lu Li, Hua Dong, Lihe Yan, Shuangpeng Wang, Bo Jiao, Zhaoxin Wu. Energy-level regulation and low-dimensional phase rearrangement via a multifunctional spacer group toward efficient sky-blue quasi-2D perovskite light-emitting diodes. Adv. Optical Mater. 11 2202901 (2023).
Cuiping Zhang, Qiaogan Liao, Jinyu Chen, Bolin Li, Chaoying Xu, Kun Wei, Guozheng Du, Yang Wang, Dachang Liu, Jidong Deng, Zhide Luo, Shuping Pang, Ye Yang, Jingrui Li, Li Yang, Xugang Guo, Jinbao Zhang. Thermally crosslinked hole conductor enables stable inverted perovskite solar cells with 23.9% efficiency. Adv. Mater. 35 2209422 (2023).
Peizhou Li, Hua Dong, Jingrui Li, Xiangrong Cao, Jun Xi, Dongdong Wang, Bo Jiao, Xun Hou, Yingguo Yang, Zhaoxin Wu. Synergistic trifluoroacetamide regulating crystal orientation and energy alignment for tin-based perovskite solar cells. Org. Electron. 113 106707 (2023).
Anastasia Matuhina, G. Krishnamurthy Grandhi, Fang Pan, Maning Liu, Harri Ali-Löytty, Hussein M. Ayedh, Antti Tukiainen, Jan-Henrik Smått, Ville Vähänissi, Hele Savin, Jingrui Li, Patrick Rinke, Paola Vivo. Role of CsMnCl3 nanocrystal structure on its luminescence properties. ACS Appl. Nano Materials 6 953 (2023).
2022
Jarno Laakso, Milica Todorović, Jingrui Li, Guo-Xu Zhang, Patrick Rinke. Compositional engineering of perovskites with machine learning, Phys. Rev. Materials 6 113801 (2022).
Jinbo Chen, Hua Dong, Jingrui Li, Xinyi Zhu, Jie Xu, Fang Pan, Ruoyao Xu, Jun Xi, Bo Jiao, Xun Hou, Kar Wei NG, Shuang-Peng Wang, Zhaoxin Wu. Solar cell efficiency exceeding 25% through Rb-based perovskitoid scaffold stabilizing the buried perovskite surface. ACS Energy Lett. 7 3685 (2022).
Zenghui Liu, Hua Wu, Yi Yuan, Hongyan Wan, Zeng Luo, Pan Gao, Jian Zhuang, Jie Zhang, Nan Zhang, Jingrui Li, Yage Zhan, Wei Ren, Zuo-Guang Ye. Recent progress in bismuth-based high Curie temperature piezo-/ferroelectric perovskites for electromechanical transduction applications. Curr. Opin. Solid State Mater. Sci. 26 101016 (2022).
Liyan Dai, Jinyan Zhao, Jingrui Li, Bohan Chen, Shijie Zhai, Zhongying Xue, Zengfeng Di, Boyuan Feng, Yanxiao Sun, Yunyun Luo, Ming Ma, Jie Zhang, Sunan Ding, Libo Zhao, Zhuangde Jiang, Wenbo Luo, Yi Quan, Jutta Schwarzkopf, Thomas Schroeder, Zuo-Guang Ye, Ya-Hong Xie, Wei Ren, Gang Niu. Highly heterogeneous epitaxy of flexoelectric BaTiO3-δ membrane on Ge. Nat. Commun. 13 2990 (2022).
Yue Yu, Chenjing Zhao, Lin Ma, Lihe Yan, Bo Jiao, Jingrui Li, Jun Xi, Jinhai Si, Yuren Li, Yanmin Xu, Hua Dong, Jinfei Dai, Fang Yuan, Peichao Zhu, Alex K.-Y. Jen, Zhaoxin Wu. Harvesting the triplet excitons of quasi-two-dimensional perovskite toward highly efficient white light-emitting diodes. J. Phys. Chem. Lett. 13 3674 (2022).
Azimatu Fangnon, Marc Dvorak, Ville Havu, Milica Todorović, Jingrui Li, Patrick Rinke. Protective coating interfaces for perovskite solar cell materials: A first-principles study. ACS Appl. Mater. Interfaces 14 12758 (2022).
Jinbo Chen, Yingguo Yang, Hua Dong, Jingrui Li, Xinyi Zhu, Jie Xu, Fang Pan, Fang Yuan, Jinfei Dai, Bo Jiao, Xun Hou, Alex K.-Y. Jen, Zhaoxin Wu. Highly efficient and stable perovskite solar cells enabled by low-dimensional perovskitoids. Sci. Adv. 8 eabk2722 (2022).
Fang Pan, Jingrui Li, Xiaoman Ma, Yang Nie, Beichen Liu, Honggang Ye. Free and self-trapped exciton emission in perovskite CsPbBr3 microcrystals. RSC Adv. 12 1035 (2022).
Jie Xu, Jinfei Dai, Hua Dong, Peizhou Li, Jinbo Chen, Xinyi Zhu, Zhenxiao Wang, Bo Jiao, Xun Hou, Jingrui Li, Zhaoxin Wu. Surface-tension release in PTAA-based inverted perovskite solar cells. Org. Electron. 100 106378 (2022).
Xiaoyun Liu, Fang Yuan, Chunrong Zhu, Jingrui Li, Xingqiang Lv, Guichuan Xing, Qi Wei, Gang Wang, Jinfei Dai, Hua Dong, Jie Xu, Bo Jiao, Zhaoxin Wu. Near-unity blue luminance from lead-free copper halides for light-emitting diodes. Nano Energy 91 106664 (2022).
2021
Chunrong Zhu, Fang Yuan, Xiaoyun Liu, Jingrui Li, Hua Dong, Chenjing Zhao, Lihe Yan, Yanmin Xu, Jinfei Dai, Jinhai Si, Bo Jiao, Zhaoxin Wu. High triplet energy level molecule enables highly efficient sky-blue perovskite light-emitting diodes. J. Phys. Chem. Lett. 12 11723 (2021).
Azimatu Seidu, Marc Dvorak, Jari Järvi, Patrick Rinke, Jingrui Li. Surface reconstruction of tetragonal methylammonium lead triiodide. APL Mater. 9 111102 (2021).
Jie Xu, Jun Xi, Hua Dong, Namyoung Ahn, Zonglong Zhu, Jinbo Chen, Peizhou Li, Xinyi Zhu, Jinfei Dai, Ziyang Hu, Bo Jiao, Xun Hou, Jingrui Li, Zhaoxin Wu. Impermeable inorganic "walls" sandwiching perovskite layer toward inverted and indoor photovoltaic devices. Nano Energy 88 106286 (2021).
Xiangrong Cao, Jingrui Li, Hua Dong, Peizhou Li, Qinhua Fan, Ruoyao Xu, Haomiao Li, Guijiang Zhou, Zhaoxin Wu. Stability improvement of tin-based halide perovskite by precursor-solution regulation with dual-functional reagents. Adv. Funct. Mater. 31 2104344 (2021).
Hua Dong, Peizhou Li, Jinfei Dai, Fang Yuan, Ruoyao Xu, Xiangrong Cao, Haomiao Li, Xun Hou, Jingrui Li, Zhaoxin Wu. High efficient and stable tin-based perovskite solar cells via short-chain ligand modification. Org. Electron. 96 106198 (2021).
Ruoyao Xu, Hua Dong, Peizhou Li, Xiangrong Cao, Haomiao Li, Jingrui Li, and Zhaoxin Wu. Formamidine acetate induces regulation of crystallization and stabilization in Sn-based perovskite solar cells. ACS Appl. Mater. Interfaces 13 33218 (2021).
Lin Zhang, Fang Yuan, Bo Jiao, Hua Dong, Jingrui Li, Zhaoxin Wu. Exploiting a multiphase pure formamidinium lead perovskite for efficient green-light-emitting diodes. ACS Appl. Mater. Interfaces 13 23067 (2021).
李淏淼,董化,李璟睿,吴朝新.锡基钙钛矿太阳能电池研究进展.37 2007006 (2021).
Yue Yu, Defei Xu, Chenchao Huang, Xiongwei He, Jingrui Li, Chenjing Zhao, Bo Jiao, Man-Keung Fung, Liangsheng Liao, Zhaoxin Wu. Inverted bottom-emitting white organic light-emitting diodes with power efficiency over 220 lm W-1. Nano Energy 82 105660 (2021).
Azimatu Seidu, Marc Dvorak, Patrick Rinke, Jingrui Li. Atomic and electronic structure of cesium lead triiodide surfaces, J. Chem. Phys. 154 074712 (2021).
2020
Jouko Lehtomäki, Jingrui Li, Patrick Rinke. Boron doping in gallium oxide from first principles, J. Phys. Commun. 4 125001 (2020).
Lin Zhang, Fang Yuan, Jun Xi, Bo Jiao, Hua Dong, Jingrui Li, Zhaoxin Wu. Suppressing ion migration enables stable perovskite light-emitting diodes with all-inorganic strategy. Adv. Funct. Mater. 30 2001834 (2020).
Jie Xu, Hua Dong, Jun Xi, Yingguo Yang, Yue Yu, Lin Ma, Jinbo Chen, Bo Jiao, Xun Hou, Jingrui Li, Zhaoxin Wu. Local nearly non-strained perovskite lattice approaching a broad environmental stability window of efficient solar cells. Nano Energy 75 104940 (2020).
Peizhou Li, Hua Dong, Jie Xu, Jinbo Chen, Bo Jiao, Xun Hou, Jingrui Li, Zhaoxin Wu. Ligand orientation-induced lattice robustness for highly efficient and stable tin-based perovskite solar cells. ACS Energy Lett. 5 2327 (2020).
Fang Yuan, Chenxin Ran, Lin Zhang, Hua Dong, Bo Jiao, Xun Hou, Jingrui Li, Zhaoxin Wu. A cocktail of multiple cations in inorganic halide perovskite toward efficient and highly stable blue light-emitting diodes. ACS Energy Lett. 5 1062 (2020).
Jinbo Chen, Hua Dong, Lin Zhang, Jingrui Li, Fuhao Jia, Bo Jiao, Jie Xu, Xun Hou, Jian Liu, Zhaoxin Wu. Graphitic carbon nitride doped SnO2 enabling efficient perovskite solar cells with PCEs exceeding 22%. J. Mater. Chem. A 8 2644 (2020).