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姚闯教授
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发布人:系统管理员  发布时间:2023-03-09   动态浏览次数:5177


 

   姚闯,男,中国党员1988年生于四川绵阳。重庆市青年巴渝学者,教授,硕士生导师。主攻计算材料学,包括以下三个方向:(1)新型有机太阳能电池材料设计开发;(2)有机发光二极管稳定性机理研究;(3)含能材料的燃爆和储能机制等。自主开发机器学习和针对非晶有机半导体材料载流子迁移率计算软件及溶解度预测程序。授权发明专利2项,在J Mater Chem A/CACS Appl Mater & Interf等期刊发表论文60余篇,H因子为16。其中关于非富勒烯太阳能电池受体材料的研究被Adv. Eng., AIE重点报道。主持国家自然科学基金2项,重庆市科技局1项,市教委重点1项、面上2项。获重庆市自然科学奖三等奖(第一完成人)和2019年市优秀学术论文奖、以及学校科研创新标兵等荣誉。主讲《材料分析检测技术》、《现代分析检测技术》等课程,主持教育部产学合作协同育人项目1项、重庆市教委教改项目1项,立项校级一流课程1项,获校教学竞赛一等奖1项。

联系方式:yaochuang@yznu.cn


 

代表性论文

方向一:有机太阳能电池 (10

1.   Yao Chuang; Li Xin; Yang Yezi; Li Lei; Bo Maolin; Peng Cheng; Wang Jinshan, Machine learning with quantum chemistry descriptors: predicting the solubility of small-molecule optoelectronic materials for organic solar cells. J. Mater. Chem. A 2022,10 (30), 15999-16006. (第一作者,IF=14.5

通过使用机器学习技术,开发了一种预测有机光电功能材料溶解度的有效方法。该方法可以通过使用当前报道数量最少的量子化学描述符集(7个)有效预测光电材料在有机溶剂中的溶解度。

2.   Yao Chuang; Yang Yezi; Li Lei; Bo Maolin; Peng Cheng; Wang Jinshan, Quad-rotor-shaped non-fullerene electron acceptor materials with potential to enhance the photoelectric performance of organic solar cells. J. Mater. Chem. A 2019,7, 18150-18157. (第一作者,IF=14.5

首次提出基于二维中心结构搭建非富勒烯电子受体材料,得到了广大同行的认可,被国际 “工程进展”(Advances in Engineering, AIE)遴选为关键科学文章,进行了重点报道(中选率为相关领域发表论文总数的1‰)。

3.   Yao Chuang; Xu Xinjun; Wang Jinshan; Shi Leilei; Li Lidong, Low-temperature, solution-processed hole selective layers for polymer solar cells. ACS Appl. Mater. Inter. 2013,5 (3), 1100-1107. (第一作者,IF=10.4

发展了一种在较低温度下,利用溶液法制备三氧化钼薄膜的化学燃烧法配方,获得的三氧化钼薄膜作为有机太阳能电池的空穴传输层,显著提高有机太阳能电池器件的使用寿命。

4.   Yao Chuang; Peng Cheng; Yang Yezi; Li Lei; Bo Maolin; Wang Jinshan, Elucidating the Key Role of Fluorine in Improving the Charge Mobility of Electron Acceptor for Non-fullerene Organic Solar Cells by Multiscale Simulations. J. Mater. Chem. C 2018,6 (18), 4912-4918. (第一作者,IF=8.1

通过多尺度模拟(量子力学+分子动力学+蒙特卡洛模拟)全面探索非晶ITOICITOIC-2F薄膜中的分子间相互作用和电子迁移率。证实了静电驱动的氟相互作用,在增加分子间相互作用和减小末端基团间距上起关键作用。

5.   Yang Yezi; Yao Chuang*; Li Lei; Bo Maolin; He Meng; Wang Jinshan, Isomerization of two-dimensional non-fullerene electron acceptor materials for developing high-performance organic solar cells. Journal of Materials Chemistry C 2022,10 (31), 11286-11295. (通讯作者,IF=8.1

考察异构体对二维非富勒烯材料电子受体材料的光电性能影响,并筛选出了性能优异的二维异构体非富勒烯电子受体材料,为高性能的受体材料设计提供了重要的理论依据。

6. Xu Chunlin; Yao Chuang*; Zheng Shaohui, Effects of lateral-chain thiophene fluorination on morphology and charge transport of BDT-T based small molecule donors: a study with multiscale simulations. J. Mater. Chem. C 2021,9 (41), 14637-14647. (通讯作者,IF=8.1

7. Yang Yezi; Yao Chuang*; Li Lei; Bo Maolin; Zhang Jianfeng; Peng Cheng; Huang Zhongkai; Wang Jinshan, Non-fullerene electron acceptors constructed by four strong electron-withdrawing end groups: Potential to improve the photoelectric performance of organic solar cells by theoretical investigations. Dyes Pigments 2020,181, 108542. (通讯作者,IF=5.1

8. Yao Chuang; Yang Yezi; Li Lei; Bo Maolin; Zhang Jianfeng; Peng Cheng; Huang Zhongkai; Wang Jinshan, Elucidating the Key Role of the Cyano (C≡N) Group to Construct Environmentally Friendly Fused-Ring Electron Acceptors. Journal of Physical Chemistry C 2020,124 (42), 23059-23068. (第一作者,IF=4.2

9. Yang Yezi; Yao Chuang*; Li Lei; Bo Maolin; Zhang Jianfeng; Peng Cheng; Wang Jinshan, Functionalizing triptycene to create 3D high-performance non-fullerene acceptors. RSC Adv. 2020,10 (20), 12004-12012. (通讯作者,IF=4.0

10. Yao Chuang; Yang Yezi; Li Lei; Bo Maolin; Peng Cheng; Huang Zhongkai; Wang Jinshan, Replacing the cyano (–C≡N) group to design environmentally friendly fused-ring electron acceptors. Physical Chemistry Chemical Physics 2021,23 (33), 18085-18092. (第一作者,IF=3.9

 

方向二:有机发光二极管 (13

1.  Wang Jinshan; Zhang Jianfeng; Jiang Cuifeng; Yao Chuang*; Xi Xinguo, Effective Design Strategy for Aggregation-Induced Emission and Thermally Activated Delayed Fluorescence Emitters Achieving 18% External Quantum Efficiency Pure-Blue OLEDs with Extremely Low Roll-Off. ACS Appl. Mater. Inter. 2021,13 (48), 57713-57724. (通讯作者,IF=10.4

开发了两个同时具有AIETADF特性的荧光材料ICzdPSICz-BP,都具有较窄的单重态(S1)-三重态(T1)分裂(ΔEST)和优异的光致发光(PL)量子产额(ΦPL),并提出扭曲构型和弱分子内/分子间相互作用,可以有效抑制激子湮灭和浓度猝灭效应。

2.   Wang Jinshan; Yang Yuguang; Jiang Cuifeng; He Meng; Yao Chuang*; Zhang Jianfeng, Ultrapure deep-blue aggregation-induced emission and thermally activated delayed fluorescence emitters for efficient OLEDs with CIEy < 0.1 and low efficiency roll-offs. J Mater Chem C 2022,10 (8), 3163-3171. (通讯作者,IF=8.1

以不同长度的共轭结构单元为电子受体基团,以扭曲的刚性给电子基团咔唑衍生物为基础,设计了三种发光颜色可在深蓝到蓝色间调控的苯基咔唑衍生物发光材料。

3.   Yao Chuang; Cui Qianling; Peng Jinghong; Xu Xinjun; Liu Ronghua; Wang Jinshan; Tian Yuan; Li Lidong, Solution processed blue phosphorescent organic light emitting diodes using a Ge-based small molecular host. J Mater Chem C 2015,3 (19), 5017-5025. (第一作者,IF=8.1

首次提出并合成了基于四苯基锗的空穴传输主体材料,研究表明以四苯基锗作为中心结构合成发光二极管的主体材料,比常规使用的四苯基硅具有明显的优势,相同的给电子基团的条件下,基于四苯基锗的主体材料使器件发光亮度提升超过5倍。

4.   Yao Chuang; Yang Yezi; Li Lei; Bo Maolin; Peng Cheng; Wang Jinshan, Ge-based bipolar small molecular host for highly efficient blue OLEDs: multiscale simulation of charge transport. J. Mater. Chem. C 2018,6 (23), 6146-6152. (第一作者,IF=8.1

设计了系列基于四苯基锗的双极性主体材料,为了研究其电荷输运性质,建立了非晶薄膜中电荷输运的多尺度模拟方法。研究结果表明,基于四苯基锗的双极性材料均表现出良好的电子和空穴传输特性,其中CzGeTpo表现出最为平衡的电荷输运性质,有望成为最优异的双极性主体材料。

5.  Yao Chuang; Li Jingxian; Wang Jinshan; Xu Xinjun; Liu Ronghua; Li Lidong, Design, synthesis and characterization of a new blue phosphorescent Ir complex. J. Mater. Chem. C 2015,3 (33), 8675-8683. (第一作者,IF=8.1

针对磷光材料存在与主体材料不相容的问题,工作状态下容易在器件中形成焦耳热并诱导聚集。该工作以9-苯基 -9H- 咔唑为原料,通过烷基链连接的方法,合成了一种新型高效的蓝色磷光染料 Cz-C8-吡啶吡啶甲酸二(4,6-(二氟苯基)吡啶-NC20)吡啶甲酸(FIric)。这种磷光染料在溶液中的光物理性质与氟尔匹克和9-苯基-H-咔唑单元相似。在 Cz-C8-固体薄膜中,9-苯基 -9H- 咔唑向固体薄膜的能量转移是有效的。

6. Yao Chuang; Peng Cheng; Yang Yezi; Li Lei; Bo Maolin; Wang Jinshan, Larger VH (Hole Distribution Volume)/VM (Molecular Volume) Induced Higher Charge Mobility of Group IVA Element-Based Host Materials for Potentially Highly Efficient Blue OLEDs. J. Phys. Chem. C 2018,122 (39), 22273-22279. (第一作者,IF=4.2

7. Yao Chuang; Yang Yezi; Li Lei; Bo Maolin; Peng Cheng; Wang Jinshan, Not All Bis[2-(4,6-difluorophenyl)pyridyl-N,C2′]iridium(III) Picolinate (FIrpic) Isomers Are Unsuitable for Developing Long-Lifetime Blue Phosphorescent Organic Light-Emitting Diodes. J Phys Chem C 2019,123 (1), 227-232. (第一作者,IF=4.2

8. Wang Jinshan; Peng Jinghong; Yao Chuang*; Liu Ronghua; Yao Wei; Zhang Changsen; He Meng; Jiang Cuifeng, Self-host blue-emitting iridium dendrimer for solution-processed non-doped phosphorescent organic light-emitting diodes with flat efficiency roll-off and less phase segregation. Org. Electron. 2017,45, 49-56. (通讯作者,IF=3.9

9. Wang Jinshan; Peng Jinghong; Yao Wei; Jiang Cuifeng; Liu Chao; Zhang Changsen; He Meng; Liu Ronghua; Xia Xiaowen; Yao Chuang*, Carbazole-dendrite-encapsulated electron acceptor core for constructing thermally activated delayed fluorescence emitters used in nondoped solution-processed organic light-emitting diodes. Org. Electron. 2017,48, 262-270. (通讯作者,IF=3.9

10. Wang Jinshan; Liu Chao; Jiang Cuifeng; Yao Chuang*; Gu Min; Wang Wei, Solution-processed aggregation-induced delayed fluorescence (AIDF) emitters based on strong π-accepting triazine cores for highly efficient nondoped OLEDs with low efficiency roll-off. Org. Electron. 2019,65, 170-178. (通讯作者,IF=3.9

11. Wang Jinshan; Yan Ziwei; Liu Chao; Jiang Cuifeng; Fan Dahe; Yao Chuang*; Wang Wei, Solution-processed aggregation-induced emission molecule for highly efficient non-doped OLEDs with negligible efficiency roll-off. Mater. Lett. 2018,222, 66-69. (通讯作者,IF=3.6

12. Wang Jinshan; Jiang Cuifeng; Liu Chao; Liu Hengyan; Yao Chuang*, Highly efficient blue, orange and red PhOLEDs with low roll-off of efficiency using a carbazole dendritic thermally activated delayed fluorescence (TADF) material as host. Mater. Lett. 2018,233, 149-152. (通讯作者,IF=3.6

13. Yao Chuang; Jiang Cuifeng; Wang Jinshan, Dendritic Self-Host Phosphorescent Iridium Materials for High-Efficiency Organic Light-Emitting Diodes. Curr. Org. Chem. 2018,22 (6), 590-599. (第一作者,IF=2.2

 

方向三:含能材料及燃爆机制 (7

1.   Zhang Lei; Yao Chuang; Yu Yi; Jiang Sheng-Li; Sun Chang Q.; Chen Jun, Stabilization of the Dual-Aromatic cyclo-N5– Anion by Acidic Entrapment. J Phys Chem Lett 2019,10 (10), 2378-2385. (第二作者,IF=6.9

该工作首次发现环形N5-的双芳香性(πσ)。正是因为σ-芳香系统中的孤对电子间排斥和吸引的兼容共存,使得裸露的环形N5-对亲电试剂高度反应性,容易被破坏。但在足够酸性的溶液中,环形N5-能通过与周围亲电试剂形成氢键络合物而变得不易受亲电攻击并获得额外稳定性。

2.   Yao Chuang; Yang Yezi; Yu Yi; Sun Chang Q.; Wang Xin-Xin; Li Hui; Li Haijian; Zhang Lei, How Stable and Powerful Can Metal cyclo-Pentazolate Salts Be? An Answer through Theoretical Crystal Design. Crystal Growth & Design 2020,20 (7), 4794-4801. (第一作者,IF=4.0

使用自主开发的晶体设计方法,设计了不含非含能成分(如H2ONH4+H3O+)的金属环戊五氮盐晶体的晶体结构,包括NaN5Mg(N5)2Co(N5)2Mn(N5)2。通过系统的静态和动态计算,全面地研究了新设计的晶体稳定性和爆炸性能,Mn(N5)2既具有出色的晶体稳定性(约为NaCl的两倍),也比六硝基六氮杂异伍兹烷(CL-20)表现更好。为了合成具有高稳定性和爆炸能力的先进戊氮盐晶体,理论上建议采用较大的环-N5配位数和原子晶体类型。

3.   Yao Chuang; Yang Yezi; Yu Yi; Sun Chang Q.; Zhang Lei, Effect of vacancy defect on shock reaction and damage evolution of pentazolate salt Mn(N5)2. Chin J Energ Mater 2020,28 (10), 1003-1009.

采用从头算分子动力学模拟方法研究了完美型 Mn(N5)2晶体及含有3%空位浓度的Mn(N5)2晶体在不同速度(89101112 km.s-1c轴冲击波作用下的动力学演化和初始分解反应机理。结果表明空位是热点的早期成核结构之一,空位的存在促进周围的五唑分子发生级联分解,使损伤不断演化成长和传播,进而引起含能材料的点火。

4.   Chen Jiasheng; Yao Chuang*; Zhang Xi; Sun Chang Q.; Huang Yongli, Hydrogen bond and surface stress relaxation by aldehydic and formic acidic molecular solvation. J. Mol. Liq. 2018,249, 494-500. (通讯作者,IF=6.6

从溶剂中氢键(O:H-O)角度出发,将普通水模式转变为水合态,并使用差分拉曼光谱和接触角检测研究了溶剂化键的动力学、溶质的O:H-O能力以及表面应力转换。结果表明,除了短程的 O:H 范德华(vdW)键之外,HH  O:  :O 排斥性分子间相互作用以及分子偶极极化,在破坏溶液网络和表面应力方面也发挥了重要作用。研究结果可能揭示了醛和甲酸破坏 DNA 的方式。

5.   Zhang Lei; Yao Chuang; Yu Yi; Chen Jun; Sun Chang Q; Wang Xing, Mechanism and functionality of the pnictogen dual aromaticity in the pentazolate crystals. ChemPhysChem 2019,20 (19), 2525-2530. (第二作者,IF=3.5

在工作1的基础上,该工作对五元杂氮盐和金属五元杂氮酸盐的结构、能量和动力学进行了系列计算,并报告了五元杂氮双芳香性在这些晶体中的作用和形成机制,并得到实验验证。我们发现,拥有净电荷-e 对于双芳香性的形成和环状-N5-的稳定至关重要,并提出双芳香性和质子亲和力之间的竞争推动环状-N5ˉ形成氢键络合物,从周围的反离子中维持不被进一步质子化。

6. Yao Chuang; Zhang Xi; Huang Yongli; Li Lei; Ma Zengsheng; Sun Changqing, Perspective: Structures and Properties of Liquid Water. Progress in Chemistry 2018,30 (8), 1242-1256. (第一作者,IF=1.0

7. Li Chongyang; Yao Chuang; Song Qingguan; Huang Yongli; Sun Chang Q.; Zhang Lei, Conferring all-nitrogen aromatics extra stability by acidic trapping. J. Mol. Liq. 2022,355, 118939. (第二作者,IF=6.6