副研究员，硕士生导师

longhuali@ujs.edu.cn

李龙华，副研究员，硕士生导师，2010年毕业于中国科学院长福建物质结构研究所，获博士学位。后在美国西北大学从事博士后研究，主要集中在光电晶体和纳米材料的理论设计以及物理性质的研究。在Chemistry of Materials、Journal of Materials Chemistry C、Physical Review B、Journal of Physical Chemistry、Journal of Chemical Physics、Inorganic Chemistry、Journal of the American Chemical Society等SCI 收录的物理、化学、材料领域的期刊发表研究论文30余篇。

目前主持国家自然科学基金青年基金项目，江苏省自然科学青年基金项目，国家博士后面上基金项目。

 

教育经历：

2015.01～至今江苏大学

2011.11～2014.10: 美国西北大学，博士后

2010.09～2011.10: 中科院福建物质结构研究所，助理研究员

2005.09～2010.7: 中科院福建物质结构研究所，材料物理化学，硕博连读

2000.09～2004.07: 中国地质大学（北京），材料科学与工程系，攻读学士学位

 

主要研究方向：

以DFT(密度泛函理论)为工具研究分子和材料的物理性质，包括：（1）二维材料及其范德华异质结的光、电等物理性质的优化调节；（2）CO2等催化过程的路径搜索以及规律的研究；（3）特定性质（例如：指定能隙，指定硬度，负膨胀等）材料结构的设计，以及相关算法的研究。（4）电子纳米器件传输性质的非平衡格林函数的理论研究。

 

代表性论文：

1. Longhua Li^(*),Weidong Shi^*, Tuning electronic structures of Sc2CO2/MoS2 polar-nonpolar van der Waals heterojunctions: interplay of internal and external electric fields. Journal of Material Chemistry C,2017, 5, 8128.

2. Longhua Li^(*), Effects of the Interlayer Interaction and Electric Field on the Band Gap of Polar Bilayers: A Case Study of Sc2CO2. The Journal of Physical Chemistry C, 2016, 120, 24857.

3. Longhua Li^(*), Lattice dynamics and electronic structures of Ti3C2O2 and Mo2TiC2O2 (MXenes): The effect of Mo substitution. Computational Material Science, 2016, 124, 8.

4. Long-Hua Li^(*), Oleg Y. Kontsevoi, Arthur J. Freeman, Electronic and optical excitations of the PTB7 crystal: First-principles GW-BSE calculations. Physical Review B, 2014, 90, 195203.

5. Long-Hua Li^(*), Oleg Y. Kontsevoi, Arthur J. Freeman, Atomic-Scale Understanding of the Interaction of Poly(3-hexylthiophene) with the NiO (100) Surface: A First-Principles Study. The Journal of Physical Chemistry C, 2014, 118, 20298.

6. Longhua Li^(*), Oleg Y Kontsevoi, Arthur J Freeman, Orientation-Dependent Electronic Structures and Optical Properties of P3HT: PCBM Interface: A First-Principles GW-BSE Study. The Journal of Physical Chemistry C, 2014, 118, 10263.

7. Long-Hua Li^(*), Oleg Y. Kontsevoi, S. H. Rhim, Arthur J. Freeman, Structural, electronic, and linear optical properties of organic photovoltaic PBTTT-C14 crystal. Journal of Chemical Physics, 2013, 138, 164503.

8. Long-Hua Li, Jun-Qian Li, Li-Ming Wu, Polymeric Fused-Ring Type Iron Phthalocyanine Nanosheet and Its Derivative Ribbons and Tubes. The Journal of Physical Chemistry C, 2012, 116, 9235.

9. Mei-Chun Chen, Long-Hua Li, Yu-Biao Chen, Ling Chen, In‐Phase Alignments of Asymmetric Building Units in Ln4GaSbS9 (Ln: Pr, Nd, Sm, Gd—Ho) and Their Strong Nonlinear Optical Responses in Middle IR. Journal of the American Chemical Society, 2011, 133, 4617.

10. Long-Hua Li, Ling Chen, Jun-Qian Li, Li-Ming Wu, Structural Characteristics, Electronic Structure, and Thermoelectric Property of New Sb-Based Type-I Clathrates from Density Functional Theory Calculations. Chemistry of Materials, 2010, 22, 4007.

11. Long-Hua Li, Ling Chen, Li-Ming Wu, Jun-Qian Li, Can the Localization Regime of [GaNNW/BNNT] Nanocables Change from Type II to Type I? First-Principles Studies. The Journal of Physical Chemistry C, 2009, 113, 4321.

12. Long-Hua Li, Ling Chen, Jun-Qian Li, Li-Ming Wu, The first-principles study of bulk CaB6 and the field emission of CaB6 nanowires using the HCTH functional. The Journal of Physical Chemistry C, 2009, 113, 15384.