Welcome to Zhigang Shuai Group !
Zhigang Shuai 帅志刚
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Office: Meng Min Wei SciTech Building 511 蒙民伟科技大楼南楼511 Phone: +86-10-62797689 Email: This email address is being protected from spambots. You need JavaScript enabled to view it. Introductory Website at Tshinghua University Researcher ID: H-5576-2011 (Hirsch-index=63) ORCID: 0000-0003-3867-2331 |
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Developing and applying new theoretical and computational methods
to study optoelectronic functional materials
The research in the Shuai Group involves theoretical and computational studies of phenomena in organic and polymeric functional materials.
A primary goal is to develop and apply new computational methods to explain and predict the opto-electronic functions of organic functional materials. Forr instance, we are interested in the charge/thermoelectric transports in organic semiconductors and carbon nano-ribbon and sheets, electronic excited state decay processes relevant to organic light-emitting quantum efficiency and spectrum, charge and exciton dynamics in polymer photovoltaics, thermoelectric figure of merits, nonlinear optical responses and multiphoton absorption, supramolecular self-assembly and disassembly.
These also include methods for correlated electron such as quantum chemistry density matrix renormalization group and equation of motion coupled cluster theory, both at semiempirical levels.
Group Photo at the 15th International Congress of Quantum Chemistry (ICQC)
2017 News
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[2017/08/31]
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Congratulation to Wen Shi for his new article has been published in Advanced Functional Materials!
Congratulation to Wen Shi for his new article on thermoelectric efficiency in chain-oriented conducting polymers has been published in Adv. Funct. Mater.!
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[2017/08/31]
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Congratulation to Yajing Sun for her new article has been published in Journal of Physcial Chemistry C!
Congratulation to Yajing Sun for her new article on puckered arsenene as a promising room-temperature thermoelectric material has been published in J. Phys. Chem. C!
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[2017/07/25]
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Congratulation to Tianqi Zhao and Yajing Sun for their new article has been published in Chemistry of Materials!
Congratulation to Tianqi Zhao and Yajing Sun for their new article on GeAs2 two-dimensional semiconductor has been published in Chemistry of Materials!
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[2017/07/01]
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Congratulation to Qian Peng for her new article has been published in Journal of Physical Chemistry C!
Congratulation to Qian Peng for her new article on conversion and decay processes of excited triplet and singlet states has been published in Journal of Physical Chemistry C!
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[2017/05/20]
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Congratulation to Wen Shi and Changli Cheng !
Congratulation to Wen Shi and Changli Cheng for completing their PhD Dissertation Defense !
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[2017/05/06]
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Congratulation to Jiajun Ren for his new article has been published in the Journal of Physical Chemistry Letters!
Congratulation to Jiajun Ren for his new article on singlet fission been published in the Journal of Physical Chemistry Letters!
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[2017/04/27]
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Congratulation to Wenqiang Li and Lili Zhu for their new article has been published in Chemical Physics Letters!
Congratulation to Wenqiang Li and Lili Zhu for their new article on excitonic coupling effecthas been published in Chemical Physics Letters!
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[2017/04/17]
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The First International Symposium on Molecular Design of Opto-Electronic Materials was held successfully !
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[2017/04/02]
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Congratulation to Changli Cheng for his new article has been selected as back cover for Journal of Material Chemistry C!
Congratulation to Changli Cheng for his new article on super-exchange in D-A polymers has been selected as back cover of Journal of Material Chemistry C!
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[2017/02/16]
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Congratulation to Jianfeng Chen for his new article has been published in Science China Chemistry !
Congratulation to Jianfeng Chen for his new article on strain induced polymorphism and band structure modulation has been published in Science China Chemistry!
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[2017/02/16]
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Congratulation to Wenqiang Li for his new article has been published in Chemistry of Materials !
Congratulation to Wenqiang Li for his new article on optical spectra of 6T nanoparticles has been published in Chemistry of Materials!
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[2017/02/06]
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Congratulation to Tianqi Zhao for his new article has been published in Synthetic Metals !
Congratulation to Tianqi Zhao for his new article on doping optimization of organic-inorganic hybrid perovskite has been published in Synthetic Metals!
我们利用第一性原理方法研究了四方和立方甲胺铅碘钙钛矿体系CH3NH3PbI3的热电性质。考虑了声学声子和带电杂质散射两种散射机制。我们发现甲胺铅碘钙钛矿是很好的低温热电材料，并且四方相比立方相具有更高的热电优值。295 K时，在最优的空穴掺杂浓度(6×1018 cm-3)下，四方相的热电优值可超过一。我们预测通过改变有机离子的浓度，可以在不影响能带结构和电子群速度的情况下实现空穴掺杂. |
2016 News
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[2016/11/24]
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Congratulation to Wenqiang Li for his new article has been published in Acta Chimica Sinica !
Congratulation to Wenqiang Li for his new article on vibrationally resolved optical spectra in organic molecular aggregates has been published in Acta Chimica Sinica !
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[2016/10/13]
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Congratulation to Dr. Huili Ma and Dr. Qian Peng for their paper related to room temperature phosphorescence has been Highlighted by C&EN!
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[2016/09/06]
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Congratulation to Yajing Sun for her new paper published in The Journal of Physical Chemistry C !
Congratulation to Yajing Sun for her new paper on transition metal dichalcogenides has been published in The Journal of Physical Chemistry C !
Brief Introduction by the author in Chinese :
单层过渡金属硫族化合物(TMDs)电子能带结构表现出不同于其体块结构的得直接带隙的特点，本文通过第一性原理计算的方法揭示直接带隙转变不仅仅发生在单层：转变点的出现是旋轨耦合效应和层间相互作用相竞争的结果。若材料的旋轨耦合作用强，这种转变可发生在2层，甚至3层。
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[2016/09/06]
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Congratulation to Jiajun Ren for his new article has been published in Journal of Chemical Theory and Computation !
Congratulation to Jiajun Ren for his new article on density matrix renormalization group theory has been published in Journal of Chemical Theory and Computation !
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[2016/08/26]
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Congratulation to Xiaoyan Zheng for her paper has been selected as the cover of Nanoscale !
Congratulation to Xiaoyan Zheng for her new paper on aggragation induced emission has been selected as the cover of Nanoscale !
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[2016/07/16]
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Congratulation to Huili Ma for his new paper published in The Journal of Physical Chemistry Letters !
Congratulation to Huili Ma for his new paper on room temperature phosphorescence has been published in The Journal of Physical Chemistry Letters !
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[2016/06/22]
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Prof. Anna Painelli visited our group !
Prof. Anna Painelli (University of Parma, Italy) visited our group and gave a fantastic lecture titled "Combining intra- and intermolecular charge-transfer: a new strategy towards molecular ferromagnets and multiferroics" !
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[2016/06/21]
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Congratulation to Dr. Qian Peng for her new article published in Journal of Materials Chemistry C !
Congratulation to Qian Peng for her new article on blue organometallic phosphors has been published in Journal of Materials Chemistry C !
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[2016/06/21]
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Congratulation to Dr. Xiaoyan Zheng for her new story published in NanoScale !
Congratulation to Dr. Xiaoyan Zheng for her new article on aggragation induced emission has been published in NanoScale !
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[2016/05/26]
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Congratulation to Zhiying Ma !
Congratulation to Zhiying Ma for her completed the PhD Dissertation Defense and got the PhD degree !
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[2016/05/26]
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Congratulation to Tian Zhang !
Congratulation to Tian Zhang for her completed the PhD Dissertation Defense and got the PhD degree !
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[2016/05/16]
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Congratulation to Tian Zhang for her new story published in Chemical Science !
Congratulation to Tian Zhang for her new article on aggragation induced emission has been published in Chemical Science !
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[2016/04/29]
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Congratulation to Yuqian Jiang for her paper has been selected as the back cover of the inaugural issue of Nanoscale Horizons !
Congratulation to Yuqian Jiang for her new paper on carrier mobility of organic semiconductors has been selected as the cover of Nanoscale Horizons !
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[2016/04/02]
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Congratulation to Zhiying Ma for her new story published in Journal of Materials Chemistry C !
Congratulation to Zhiying Ma for her new article on charge transport has been published in Journal of Materials Chemistry C !
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[2016/02/23]
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Congratulation to Gang Zhou for his new article published in Physical Chemistry Chemical Physics and selected as cover !
Congratulation to Gang Zhou for his new article on thermoelectric materials has been published in Physical Chemistry Chemical Physics and selected as cover !
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[2016/1/29]
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Congratulation to Tianqi Zhao for his new article published in Scientific Reports !
Brief Introduction by the author :
Both intrinsic and extrinsic charge transport properties of methylammonium lead triiodide perovskites are investigated from first-principles. The weak electron-phonon couplings are revealed, with the largest deformation potential (~ 5 eV) comparable to that of single layer graphene. The intrinsic mobility limited by the acoustic phonon scattering is as high as a few thousands cm2 V−1 s−1 with the hole mobility larger than the electron mobility. At the impurity density of 1018 cm−3, the charged impurity scattering starts to dominate and lowers the electron mobility to 101 cm2 V−1 s−1 and the hole mobility to 72.2 cm2 V−1 s−1. The high intrinsic mobility warrants the long and balanced diffusion length of charge carriers. With the control of impurities or defects as well as charge traps in these perovskites, enhanced efficiencies of solar cells with simplified device structures are promised.
我们利用第一性原理方法研究了四方和立方甲胺铅碘钙钛矿体系 CH3NH3PbI3的电荷输运性质。考虑了声学声子散射和带电杂质散射两种散射机制对其电荷输运性质的影响。最大的形变势常数(~5 eV)与石墨烯的相近。在声学声子的散射作用下，空穴的迁移率大于电子迁移率，并且达到几千 cm2V-1s-1。杂质浓度为1018 cm-3时，杂质散射占主导作用，并且使电子和空穴迁移率分别降低至101 cm2V-1s-1和72.2 cm2V-1s-1。高的电荷迁移率保证了电荷具有长的自由程。这个工作表明了通过控制CH3NH3PbI3中的杂质浓度，可以得到具有简单结构和高效率的甲胺铅碘钙钛矿太阳能电池。
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