关于举行哈尔滨工业大学化工与化学学院南广军副教授学术报告的通知

报告题目：How Methylammonium Cations and Chlorine Dopants Heal Defects in Lead Iodide Perovskites

报 告  人：南广军 副教授（哈尔滨工业大学化工与化学学院）

邀 请 人：马於光 教授

报告时间：2018年1月25日（星期四）下午15:00

报告地点：五山校区北区科技园1号楼国重大楼502会议室

报告摘要：

Lead iodide methylammonium perovskites (MAPbI₃) polycrystalline materials show complex opto-electronic behavior, largely because their three-dimensional semiconducting inorganic framework is strongly perturbed by the organic cations and ubiquitous structural or chemical inhomogeneities. Here, advantage of a newly developed time-dependent density functional theory-based theoretical formalism is taken that treats electron-hole and electron-nuclei interactions on the same footing to assess the many-body excited states of MAPbI₃ perovskites in their pristine state and in the presence of point chemical defects. It is shown that lead and iodine vacancies yield deep trap states that can be healed by dynamic effects, namely rotation of the methylammonium cations in response to point charges, or through slight changes in chemical composition, namely by introducing a tiny amount of chlorine dopants in the defective MAPbI₃. The theoretical results are supported by photoluminescence experiments on MAPbI_3-mCl_m and pave the way towards the design of defect-free perovskite materials with optoelectronic performance approaching the theoretical limits.

报告人简介：

学习工作经历：

1999年9月-2003年6月  吉林大学物理学院  学士

2003年9月-2006年6月  吉林大学原子与分子物理研究所 硕士

2006年9月-2009年6月  中国科学院化学研究所 博士（导师：帅志刚教授）

2009年7月-2012年12月 哈尔滨工业大学基础与交叉科学研究院 讲师

2013年1月-2015年2月 哈尔滨工业大学基础与交叉科学研究院 副教授

2015年3月至今 哈尔滨工业大学化工与化学学院 副教授（学校资源整合，把理学院的化学系，基础与交叉科学研究院的化学学科以及化学工程与技术学院合并在一起，成立了新的化工与化学学院）

博士后经历：

2010年12月-2012年9月 哈尔滨工业大学化学工程与技术学院博士后流动站 博士后（合作导师：李泽生教授）

2014年3月-2015年11月 美国加州州立大学北岭分校 博士后（合作导师：吕刚教授）

2016年1月-2017年11月 比利时蒙斯大学 欧盟玛丽居里学者（合作导师：Prof. David Beljonne）

研究方向：

（1）有机半导体中载流子传输及复杂体系电荷转移速率的理论研究

（2）有机半导体给体与受体界面处激子分离机制

（3）金属卤化物钙钛矿的激发态性质

（4）二维光电材料的载流子输运及光激发模拟

发表的论文：

在Adv. Energy Mater.，Adv. Mater.，Chem. Soc. Rev.，J. Phys. Chem. C，Phys. Chem. Chem. Phys.，J. Chem. Phys.，J. Mater. Chem. C.，Phys. Rev. B，Phys. Rev. A等杂志上共发表论文25篇，其中第一作者论文16篇。

1.   Guangjun Nan, Xu Zhang, Mojtaba Abdi-Jalebi, Zahra Andaji-Garmaroudi, Samuel D. Stranks, Gang Lu and David Beljonne, “How methylammonium cations and chlorine dopants heal defects in lead iodide perovskites”, Adv. Energy Mater. DOI: 10.1002/aenm.201702754 (2018)

2.   Simone Bertolazzi, Sara Bonacchi, Guangjun Nan, Anton Pershin, David Beljonne and Paolo Samori, “Engineering chemically active defects in monolayer MoS2 transistors via ion-beam irradiation and their healing via vapor deposition of alkanethiols”, Adv. Mater.29,1606760 (2017).

3.   Yingli Niu, Wenqiang Li, Qian Peng, Hua Geng, Yuangping Yi, Linjun Wang, Guangjun Nan, Dong Wang and Zhigang Shuai, “Molecular materials property prediction package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials”, Mol. Phys. submitted (2017).

4.   Guangjun Nan, Xu Zhang and Gang Lu, “The lowest-energy charge-transfer state and its role in charge separation in organic photovoltaics”, Phys. Chem. Chem. Phys. 18, 17546-17556 (2016).

5.   Guangjun Nan, Xu Zhang and Gang Lu, “Do ‘hot’ charge-transfer excitons promote free carrier generation in organic photovoltaics”, J. Phys. Chem. C 119, 15028-15035 (2015).

6.   Xu Zhang, Xiaodi Yang, H. Geng, Guangjun Nan, Xinwen Sun, Jinyang Xi and Xin Xu, “Theoretical comparative studies on transport properties of pentacene, pentathienoacene and 6.13-dichloropentacene”, J. Comput. Chem. 36, 891-900 (2015).

7.   Guangjun Nan and Zesheng Li, “Crystal structure versus charge transport in organic single crystals of [1]benzothieno[3,2-b][1]benzothiophene derivatives from a multiscale theoretical study”, J. Mater. Chem. C, 2, 1447-1456 (2014).

8.   Guangjun Nan and Zesheng Li, “Crystal packing and charge transport in single crystals of chrysene derivatives: Impact of halogenation”, Science China-Chemistry, 56, 210-221 (2013).

9.   Guangjun Nan and Zesheng Li, “Influence of lattice dynamics on charge transport in dianthra[2,3-b:2’,3’-f]-thieno[3,2-b]thiophene organic crystal from a theoretical study”, Phys. Chem. Chem. Phys. 14, 9451-9459 (2012).

10. Guangjun Nan and Zesheng Li, “Phase dependence of hole mobilities in dibenzo-tetrathiafulvalene crystal: A first-principles study”, Org. Electron. 13, 1229-1236 (2012).

11. Guangjun Nan, Qiang Shi, Zhigang Shuai, and Zesheng Li, “Influences of molecular packing on the charge mobility of organic semiconductors: from quantum charge transfer rate theory beyond the first-order perturbation”, Phys. Chem. Chem. Phys. 13, 9736-9746(2011).

12. Guangjun Nan and Zesheng Li, “Modeling of charge transport in polycrystalline sexithiophene from quantum charge transfer rate theory beyond the first-order perturbation”, Org. Electron. 12, 2198-2206 (2011).

13. Guangjun Nan and Zesheng Li, “Stationary phase approximation of electron transfer rate constants for the spin-boson model with Debye spectral density”, Comp. Theor. Chem. 967, 226-230 (2011).

14. Lili Zhu, Guangjun Nan and Qiang Shi, “Theoretical study of electron transfer rates in the inverted region”, Scientia Sinica Chimica 41, 1421-1428 (2011).

15. Linjun Wang, Guangjun Nan, Xiaodi Yang, Qian Peng, Qikai Li and Zhigang Shuai, “Computational design of organic functional materials with large mobility”, Chem. Soc. Rev. 39, 423-434 (2010).

16. Guangjun Nan, Renhui Zheng, Qiang Shi and Zhigang Shuai, “Mixed quantum-classical approaches to calculating charge transfer rate constants: applications to realistic systems”, Acta Phys. –Chim. Sin. 26, 1755-1760 (2010).

17. Guangjun Nan, Xiaodi Yang, Linjun Wang, Zhigang Shuai and Yi Zhao, “Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene”, Phys. Rev. B 79, 115203 (2009).

18. Guangjun Nan, Linjun Wang, Xiaodi Yang, Zhigang Shuai and Yi Zhao, “Charge transfer rates in organic semiconductors beyond first-order perturbation: From weak to strong coupling regimes”, J. Chem. Phys. 130, 024704 (2009).

19. Guangjun Nan, Qiang Shi and Zhigang Shuai, “Nonperturbative time-convolutionless quantum master equation from path integral approach”, J. Chem. Phys. 130, 134106 (2009).

20. Qiang Shi, Liping Chen, Guangjun Nan, Ruixue Xu and Yijing Yan, “Efficient hierarchical Liouville space propagator to quantum dissipative dynamics”, J. Chem. Phys. 130, 084105 (2009).

21. Qiang Shi, Liping Chen, Guangjun Nan, Ruixue Xu and Yijing Yan, “Electron transfer dynamics: Zusman equation versus exact theory”, J. Chem. Phys. 130, 164518 (2009).

22. Guangjun Nan, Yajun Zhou and Youqi Ke, “Optical model for positronium formation cross sections in e⁺-K collisions at low impact energies”, Phys. Rev. A 72, 012709 (2005).

23. Xiaoying Hu, Yajun Zhou, Youqi Ke and Guangjun Nan, “Polarization effect in (e, 2e) collisions of argon”, Phys. Lett. A 334, 192-196 (2005).

24. Guangjun Nan, Yajun Zhou and Youqi Ke, “Positronium formation in e⁺-K collision at low energies”, Chin. Phys. Lett. 21, 2406-2409 (2004).

25. Youqi Ke, Yajun Zhou and Guangjun Nan, “Optical model for positronium formation in e⁺-Na collision”, Phys. Rev. A 70, 024702 (2004).