新型低维功能材料研究组

 课题组简介

新型低维功能材料研究组现有教授1名，副教授2名，讲师3名,其中硕士生导师4名。主要开展低维功能材料的实验制备与计算设计研究。研究方向主要包括：新型能源薄膜材料制备与计算设计、低维磁性纳米器件的设计和应用以及晶体材料位错缺陷及力学性能研究等。

●新型能源薄膜材料制备与计算设计

利用离子溅射、阳极氧化等技术制备新型能源薄膜材料，对其结构性能进行研究，并对相关低维能源材料进行计算设计。该研究在光电转换器件、光辅催化、太阳能电池、储氢材料等方面有着重要的应用前景。

●低维磁性纳米器件的设计和应用

低维磁性纳米材料和分子体系由于量子限域效应或尺寸效应而展现出不同于相应体相结构的磁学性质。通过对低维磁性材料和磁性分子的研究并探索其磁学性能的规律，为设计新型低维磁性纳米器件和分子器件提供相应的基础和指导。

●晶体材料位错缺陷及力学性能研究

位错是决定晶体材料发生塑性形变的关键因素，通过对晶体材料中位错及相关力学性能进行理论研究及计算机模拟，可以掌握位错的运动对晶体材料塑性形变的影响，为材料的实际应用起到理论支撑作用。

• 主要基金项目
•  1.准一维非共线磁性链的理论研究，国家自然科学基金.项目主持人：杨致
• 2.钛合金表面Mo/Mo-N梯度层的形成及性能研究.山西省高校青年学术带头人.项目主持人：李秀燕.
• 3.等离子表面复合处理制备抗菌耐磨不锈钢，太原市科技项目（明星专项）.项目主持人：李秀燕.
• 4.反应磁控溅射制备Mo2N薄膜的微结构及电学性能研究，山西省留学基金项目.项目主持人：李秀燕
• 5. BCC晶体中位错运动机制研究，太原理工大学高层次人才科研启动基金.项目主持人：刘瑞萍
• 6.低维体系电子结构和磁性的研究，太原理工大学高层次人才科研启动基金.项目主持人：杨致
• 7.基于无机苯设计新型分子自旋过滤器，博士后面上项目.项目主持人：杨致
• 8.氮化钛扩散阻挡层对不锈钢负载二氧化钛薄膜的影响机制，山西省自然科学基金项目.项目主持人：李秀燕
• 9.Li掺杂p型NiMgO薄膜的制备、光电性能及第一性原理研究，太原理工大学高层次人才科研启动基金.项目主持人：曹铃
•  授权及申请专利
• 1.李秀燕，唐宾，王鹤峰，张莹，刘伟燕，一种高膜基结合强度光催化TiO2薄膜的制备方法，国家发 明专利，ZL200810055484.4
• 2.李秀燕，张莹，杨慧岩，唐宾，钛合金表面强韧性多层复合改性层的制备方法，国家发明专利，ZL201010195222.5 
  

• 科研成果鉴定
•    李秀燕，王小琴，王鹤峰，刘伟燕，张莹，唐宾，薛保平，等离子表面复合处理制备抗菌耐磨不锈钢，晋科鉴 字[2010] 第 127号，国际先进水平。
  

• 近几年发表的代表性论文
•  1. Z. Yang, B. L. Zhang, X. G. Liu, Y. Z. Yang, X. Y. Li, S. J. Xiong, B. S. Xu, “The structural and optical properties of CpTMC60(TM=Sc-TM) sandwich cluster”, J. Phys. B: At. Mol. Opt. Phys., 46, 035101, 2013.
• 2. L. Cao, J. Jiang, L. P. Zhu, “Realization of band-gap engineering of ZnO thin films via Ca alloying”, Mater. Lett.,2013, In Press, DOI:10.1016/j.matlet.2013.03.031.
• 3. L. Cao, L. P. Zhu, Z. Z. Ye, “Enhancement of p-type conduction in Ag-doped ZnO thin films via Mg alloying: The role of oxygen vacancy”, J. Phys. Chem. Solids., 74, 668, 2013.
• 4. L. Cao, L. P. Zhu, W. F. Chen, Z. Z. Ye, “Preparation and thermal stability of F-doped ZnOtransparent conducting thin films”, Opt. Mater., 36,1293,2013.
• 5. X. Y. Li, B. Tang and J. R. Ye,“Fabrication of Zr and Zr–N surface alloying layers and hardness  improvement of Ti– 6Al–4V alloy by plasma surface alloying technique”, Applied Surface Science 258, 981, 2012.
• 6. Z. Yang, X. G. Liu, S. D. Liu, Z. Y. Yang, X. Y. Li, S. J. Xiong and B. S. Xu, “Density funtional theory  studies of Nb-benzene and Nb-borazine sandwich clusters and molecular wires”, J. Phys. B: At. Mol. Opt. Phys. 45, 025102, 2012.
• 7. Z. D. Han, X. Y. Li, Z. Yang, R. P. Liu, S. D Liu, and Y. Zhang, “Structures and magnetic properties of Fe and Ni monoatomic chains encapsulated by an Au nanotube”, Chinese Physics B, 21, 118102, 2012.
• 8. R. P. Liu and R. Wang, “The dislocation equations of the simple cubic crystal in the isotropic approximation - a solvable model”, Acta Mechanica Solida Sinica, 25, 2, 2012.
• 9. Z. Yang, S. D. Liu, X. G. Liu, X. Y. Li, Y. Z. Yang, S. J. Xiong, B. S. Xu, “The spin-filter capability and spin-reversal effect of multidecker iron-borazine sandwich cluster”, Appl. Phys. Lett,101, 102405, 2012.\
• 10. Z. Yang, S. D. Liu, X. G. Liu, Y. Z. Yang, X. Y. Li, S. J. Xiong, B. S. Xu, “The magnetic and quantum transport properties of benzene–vanadium–borazine mixed sandwich clusters: a new kind of spin filter”, J. Phys.: Condens. Matter,24, 445501, 2012.
• 11. L. Cao, L. P. Zhu, J. Jiang, Y. Li, Y. Z. Zhang, Z. Z. Ye, “Preparation and properties of p-type Ag-doped ZnMgO thin films by pulsed laser deposition”, J. Alloys. Compd., 516, 157, 2012.
• 12. L. Cao, L. P. Zhu, Y. G. Li, M. J. Yang, Z. Z. Ye, “A facile route to realize p-type ZnO thin films via Li-F codoping: Experiments and theory”, Mater. Lett., 86, 34, 2012.
• 13. L. Cao, L. P. Zhu, J. Jiang, R. Zhao, Z. Z. Ye, B. H. Zhao, “Highly transparent and conducting fluorine-doped ZnO thin films prepared by pulsed laser deposition”. Solar Energy Mater. & Solar Cells, 95, 894, 2011.
• 14. H. F. Wang, X. Y. Li, W. Y. Liu and B. Tang, “Effects of C, N-codoped on the corrosion resistance of TiO2 films  prepared by plasma surface alloying and thermal oxidation duplex process”, Journal of Wuhan  University of  Technology-Materials Science Edition, 26, 95, 2011.
• 15. H. F. Wang, B. Tang and X. Y. Li, “Microstructure and wear resistance of n-doped TiO2 coatings grown on stainless steel by plasma surface alloying technology”, Journal of Iron and Steel Research International, 1, 73, 2011.
• 16. Z. Yang and S. J. Xiong, “Adsorption of Ag and Au atoms on wurtzite ZnO (0001) surface,”  Surf. Sci.  605, 40, 2011.
• 17. H. F. Wang, B. Tang and X. Y. Li, et al. “Antibacterial properties and corrosion resistance of nitrogen-doped TiO2 coatings on stainless steel,” J. Mater. Sci. Technol. 23, 358, 2011.
• 18. Z. Yang and S. J. Xiong, “Theoretical study of YnO2 and YnO2 clusters (n=1-8),” J. Phys.  Chem. A, 114, 54, 2010.
• 19. R. P. Liu, S. F. Wang and R. Wang, “The theoretical investigations of the core structure and  Peierls stress  of the 1/2<111>{110} edge dislocation in Mo,” Materials Science and Engineering A, 527, 4887, 2010.
• 20. Y. X. Wang, Z. Yang and S. J. Xiong, “Study of Zitterbewegung in graphenebilayer with perpendicular  magnetic   field,” Europhys. Lett. 89, 17007, 2010.
• 21. D. Depla, X. Y. Li and S. Mahieu, “Rotating cylindrical magnetron sputtering: Simulation of the reactive  process,”   Journal of Applied Physics 107, 113307, 2010.
• 22. A. M. Guo, Z. Yang, H. J. Zhu and S. J. Xiong, “Influence of backbone on the charge transport properties of G4-DNA molecules: a model-based calculation,” J. Phys.: Condens. Matter 22, 065102,2010.
• 23. Z. Yang and S. J. Xiong, “Structural, electronic and magnetic properties of small yttrium trioxide clusters from  density functional calculations,” J. Phys. B: At. Mol. Opt. Phys. 42,245101, 2009.
• 24. Z. Yang, A. M. Guo, H. J. Zhu and S. J. Xiong, “Density-functional study of structural and electronic properties in O-doped scandium clusters: observation of enhanced magneticmoments,” J. Phys. B: At. Mol. Opt. Phys. 42, 125102, 2009.
• 25. Z. Yang, Y. X. Wang, A. M. Guo, H. J. Zhu and S. J. Xiong, “The structures and electronicproperties of  Lanand  LanO (n=2-12) clusters,” Chem. Phys. 359, 82, 2009.
• 26. R. P. Liu, S. F. Wang and X. Z. Wu, “The Peierls stress of the moving 1/2 <111> {110} screw  dislocation  in Ta,”  J. Phys.: Condens. Matter 21, 345401, 2009.
• 27. X. Z. Wu, S. F. Wang and R. P. Liu, “On the core structure and mobility of <100>{010} and<100> {011}  dislocations in B2 structure YAg and YCu,” Chinese Physics B 18, 2905, 2009.
• 28. X. Z. Wu, S. F. Wang and R. P. Liu, “Peierls stress for <110> {001} mixed dislocation in SiTiO3 within the framework of constrained path approximation,” Acta Mechanica Sinica, 26, 3425, 2009.
• 29. Z. Yang and S. J. Xiong, “Structural, electronic, and magnetic properties of YnO (n=2-14) clusters: Density functional study,” J. Chem. Phys. 129, 124308, 2008.
• 30. Z. Yang and S. J. Xiong, “Structures and electronic properties of small FeBn(n=1-10) clusters,” J. Chem. Phys. 128, 184310, 2008.
• 31. X. Y. Li, D. Depla and W. P. Leroy “Influence of deposition on the reactive sputterbehaviour during  rotating  cylindrical magnetron sputtering,” Journal of Physics D: AppliedPhysics 41, 035203, 2008.
• 32. A. M. Guo, S. J. Xiong, Z. Yang and H. J. Zhu, “Enhancement of transport in DNA-likesysteminduced  by backbone disorder,” Phys. Rev. E 78, 061922, 2008.
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