姓名：李艳丽

性别：女

出生年月：1979年01月

职称：副教授

学位/学历：博士/研究生

硕/博生导师：硕士生导师，课题组常年招收硕士研究生，欢迎感兴趣的同学加入。

联系方式：liyanli128@whut.edu.cn

研究方向：

■面向多场景落地的功能型先进材料研发

聚焦热电转换、磁性能调控、低维结构特性的实用化机理突破，瞄准工业余热回收、高灵敏传感、高密度储能等场景，攻克材料性能衰减、成本高、适配性差等行业痛点，打造可规模化落地的材料解决方案。

■先进功能材料的场景化应用机理攻关

以“材料性能→场景需求”为核心逻辑，深挖热电/磁性/低维材料在智能穿戴、新能源汽车、航空航天等领域的适配性机理，解决“实验室性能优异但产业化难落地”的行业堵点，为材料的批量生产与场景化定制提供底层理论支撑。

■产业化导向的先进功能材料机理研究

围绕热电材料的高效能量回收、磁性材料的精准磁响应、低维材料的微纳尺度调控，聚焦工业节能、智能传感、柔性电子等高价值赛道，从应用反推机理研究，让基础科研成果直接对接产业需求，加速材料从实验室到生产线的转化。

教育背景与工作经历：

2013.01-至今： 武汉理工大学， 物理系，副教授

2012.08-2012.09： 新加坡国立大学，物理系，访问学者

2010.01-2013.01： 厦门大学，物理系，讲师

2008.01-2010.01： 法国巴黎高科（ENPC, ParisTech），计算物理研究组，博士后

2003.09-2008.06： 华中科技大学，凝聚态物理，理学博士

1998.09-2002.06： 河南大学，物理系，理学学士

主要教学科研成果：

发表SCI论文：

[1] Hao-Yu Gu, Yan-Li Li*, Zhi-Gang Sun, “Density functional theory prediction on the excellent thermoelectric performance of AlP3 single-layer by As doping”, Phys. Scripta 101, 025905 (2026).

[2] Wen-Yang Wang, Yan-Li Li and Zhi-Gang Sun, “New two-dimensional materials GaAsnP3-n (n=0,1,2,3) with high thermoelectric performance: first-principles prediction”, Surf. Interfaces 59, 105954 (2025).

[3] L. J. Zhai, J. Wang, L. Cheng, M. H. Lv, L. Gao, Z. Y. Yang, Y. L. Li, Y. Zhang, H. X. Liu and Z. G. Sun, “Enhanced thermoelectric performance of Mg3Sb2-based materials by codoping with B and Te”, J. Mater. Chem. C, 13, 2689-2700 (2025).

[4] Z. H. Yu, Y. L. Li, Y. W. Wen, B. Shan and J. Q. Yang, “Machine learning prediction of hydrogen adsorption energy on platinum nanoclusters: A comparative study of SOAP descriptors”, Comput. Theor.Chem1241, 114923 (2024).

[5] Zhe Zhou, Yan-Li Li*, Zhi-Gang Sun, Jia-Fu Wang and Ming-Yan Chen, “The enhanced effect of the magnetism on the thermoelectric performance of CrI3 monolayer”, Nanoscale 15, 1032–1041 (2023).7次

[6] Yv-Hang Li, Yan-Li Lia*, Cong He and Zhi-Gang Sun, “Cobalt doping of Mg3Sb2 monolayer: improved thermoelectric performance”, Phys. Lett. A 463, 128684 (2023).

[7] Cong He, Yan-Li Li*, Zhi-Gang Sun, Jia-Fu Wang and Ming-Yan Chen, “Enhanced thermoelectric performance of the AlN/GaN bilayer”, Physica E: Low-dimensional Systems and Nanostructures 143, 115333 (2022).

[8] Meng-Qi Liu, Yan-Li Li* and Zhi-Gang Sun, “The electronic structures and predominant thermoelectric performance of the twisted InSb/Graphene bilayer”, Physica E: Low-dimensional Systems and Nanostructures, 143, 115358 (2022).

[9] Zihang Yao, Jiaqiang Yang, Zhang Liu, Bin Shan, Rong Chen, Yanwei Wen* and Yanli Li*, “Synergetic effect dependence on activated oxygen in the interface of NiOx modified Pt nanoparticles for CO oxidation from first-principles”, Physical Chemistry Chemical Physics, 23, 8541-8548 (2021).

[10] Yan-Li Li* and Peng Lv, “First-principles study on the electric field manipulation of the magnetic property and the electronic structures for monolayer Fe2C MXene”, Phys. Lett. A 386,126960 (2021).

[11] Yan-Li Li* and Peng Lv, “The tuning on the magnetism and the electronic structures of monolayer Ti2N MXene by electric field”, Physica B 618, 413183 (2021).

[12] Yan-Li Li*, Sanlue Hu and Guang Zheng, “Tuning the thickness of graphitic nanofilms for wurtzite materials by vertical weak electric field under a certain pressure”, Nano Express 2, 020004 (2021).

[13] Peng Lv, Yan-Li Li* and Jia-Fu Wang, “Monolayer Ti2C MXene: manipulating magnetic properties and electronic structures by an electric field”, Physical Chemistry Chemical Physics, 22, 11266-11272 (2020).

[14] Yan-Li Li, Qing-Xing Xie and Jia-Fu Wang*, “The feasibility analysis of growing the modified borophene on substrates: first-principles calculation”, Appl Surf Sci 507, 144154(2020).

[15] Jun-Xiang Zhao, Qing-Xing Xie, Yan-Li Li* and Jia-Fu Wang, “Two novel triangular borophene B3H and B6O: first-principles predicition”, Nanotechnology 30, 495201 (2019).

[16] Y. L. Li, H.Y.Dong, S.L.Hu, J.N.Li, M.Q.Liu and Z.H.Yao, “The manipulation of thephysical properties of some typical zinc-blende semiconductors by the electric field”,Mod. Phys. Lett. B, 33, 1950110 (2019).

[17] P. Y. Li, H. J. Huang and Y. L. Li, “First-principles calculations of the equation of state and sound velocity of Fe-3.24%Si: implications for the composition of Earth’s inner core”, Chinese Journal of High Pressure Physics, 33, 060101 (2019).

[18] J. K.Wang, Y. J. Ke, Q. X. Xie, Y. L. Li and J. F. Wang, “Electric field manipulation of multiple nonequivalent Dirac cones in the electronic structures of hexagonal CrB4 sheet”, Chin. Phys. B 27, 097304 (2018).

[19] J. N. Li, S. L. Hu, H. Y. Dong, X. Y. Xu, J. F. Wang, A. Li, Q. G. Wang and Y.L.Li*, “The tuning effect of the electric field on the physical properties of some typical wurtzitesemiconductors”, Mod. Phys. Lett. B, 31, 1750310 (2017).

[20] S. L. Hu, L.Zhao and Y. L. Li*, “Graphitic Nanofilms of Zinc-Blende Materials: Ab Initio Calculations”, Mater. Res. Express 4, 125018 (2017).

[21] Y. L. Li, D. N. Zhang, S. B. Qu, M. Yang and Y. P. Feng, “The effect of oxygen vacancies on theelectronic structures, magnetic properties and the stabitily of SrTiO3(001) surface”, Surface Science, 641, 37 (2015).

[22] D.N.Zhang, L.Zhao, J.F.Wang and Y.L.Li*,“Electronic structures and the stabitily of MgO surface: density-functional study”, Surface Review and Letters, 22(3), 1550037 (2015).

[23] T.G.Liu, W.Q.Zhang and Y.L.Li*, “First-principles study on the structure, electronic and magnetic properties of HoSin (n = 1–2, 20) clusters”, Front. Phys. 9(2), 210 (2014).

[24] C.P.Chen, J.P. Wu and Y.L.Li, “The Calculated Magnetic and Optical Properties of(Mn,N) Co-doped ZnS”, Russian Journal of Physical Chemistry A, 88(7), 1215 (2014).

[25] Y.L.Li, Z.Fan and J.C.Zheng, “Enhanced thermoelectric performance in graphitic ZnO(0001)nanofilms”, J. Appl. Phys. 113, 083705 (2013).

[26] Y.L.Li, “First-principles study on the stability and the electronic structure of low-index CdTe/CdSe interfaces”, Solid State Communications. 155, 73 (2013).

[27] Y.L.Li and D.N.Zhang, “First-principles study on the magnetic, half-metal andthermoelectric transport properties of inorganic-organic hybrid compounds[C4N2H12][FeII4(HPO3)2(C2O4)3]”, Commun. Theor. Phys. 60, 233-239 (2013).

[28] I.Dabo, A.Ferretti, C-H.Park, N.Poilvert, Y.L.Li, M.Cococcioni and N.Marzari, “Donor and acceptor levels of organic photovoltaic compounds from first principles”, Phys. Chem. Chem. Phys. 15, 685 (2013).

[29] C.Chen, J.Xie, S.Chen, and Y.L.Li, “First principles calculations of electronic and optical properties of Zr-doped La2O3”, Can.J.Phys. 91, 801 (2013).

[30] Y.L.Li and I.Dabo, “Electronic levels and electrical response of periodic molecularstructures from plane-wave orbital-dependent calculations”, Phys. Rev. B, 84, 155127 (2011).

[31] I.Dabo, Y.L.Li, N.Bonnet and N.Marzari, “Ab initio electrochemical properties ofelectrode surfaces”, Fuel Cell Science: Theory, Fundamentals, and Biocatalysis, Wiley, 2010.（著作）

[32] I.Dabo, A.Ferretti, N.Poilvert, Y.L.Li, N.Marzari and M.Cococcioni, “Koopmans’condition for density-functional theory”, Phys. Rev. B 82, 115121 (2010).

[33] Y.L.Li, K.L.Yao, Q.H.Lu, Z.L.Liu,D.Xi, X.P.Luo and Q.Ning, “Atomic, electronic and magneticstructure of the Au(100)/Fe3O4(100)interface: Density functional theory study”, Phys. Rev. B, 75, 165314 (2007).

[34] Y.L.Li, K.L.Yao and Z.L.Liu, “First-principles study on the electronic structure andmagnetic properties of metallic antiferromagnet C7H3S2N2”, Journal of Magnetism andMagnetic Materials, 312, L1-L4(2007).

[35] Y.L.Li, K.L.Yao and Z.L.Liu, “Structure, stability and magnetic properties of theFe3O4(110) surface: density functional theory study”, Surface Science, 601, 876-882 (2007).

[36] Y.L.Li, K.L.Yao and Z.L.Liu, “Spin distribution and electronic structure of theferromagnetic half-metal [Mn(bipy)(N3)2]: ab initio study”, Physica B: Condensed Matter,395, 28 (2007).

[37] K.L.Yao, X.L.Li, Z.L.Liu, Y.L.Li and G.Y.Gao, “First-principles study on the metallic antiferromagnet Co[PhPO3].H2O”, Journal of Magnetism and Magnetic Materials, 312, 16 (2007).

[38] K.L.Yao, N. Liu, Z.L. Liu, Y.L.Li and G.Y.Gao, “First-principles studies on theconductive and ferromagnetic properties of [Mn(ins)(μ1,1-N3)(CH3OH)]2”, Physica B:Condensed Matter, 392, 318 (2007).

[39] K.L.Yao, S.W. Fan, Z.L. Liu, and Y.L.Li, “First-principle study on the electronicstructure and ferromagnetic properties of a three-dimensional coordination polymer:Cu(HCO2)2L (L=4,4′-bipyridine)”, Physica B: Condensed Matter, 395, 84 (2007).

[40] K.L.Yao, J. Zhang, Z.L. Liu, G.Y. Gao, X.C.Wang, and Y.L.Li, “First principles study on the electronic structure of the organic conductors (EDT-TSF)2MCl4 (M=Ga and Fe)”, Physica B: Condensed Matter, 398, 40 (2007).

[41] K.L.Yao, Y.L.Li and Z.L.Liu，“First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compoundCr[(H3N-(CH2)2-PO3)(Cl)(H2O)]”, Journal of Magnetism and Magnetic Materials 301, 112 (2006).

[42] G. Y. Gao, K. L. Yao, Z.L. Liu, Y.L.Li, Y.C. Li and Q.M. Liu, “Ab initio pseudopotential studies of the pressure dependences of structural, electronic and optical properties for GaN”, Solid State Communications, 138, 494, (2006).

[43] G. Y. Gao, K. L. Yao, Z. L. Liu and Y.L.Li, “Half-metallic ferromagnetism of Cr-doped rutile TiO2: A first-principles pseudopotential study”, Physica B: Physics of Condensed Matter, 382, 14 (2006).

[44] Y.L.Li, K.L.Yao, Z.L.Liu and G.Y. Gao, “First-principles study of the composition,structure, and stability of the FeO (111) surface”, Phys. Rev. B, 72, 155446 (2005).

[45] K.L.Yao, Y.L.Li, Z.L.Liu and S.H.Qu, “The electronic structure and the ferromagnetic properties of Fe[CH3PO3].H2O”, Physica B: Physics of Condensed Matter 369,123 (2005).

[46] Yao K.L., Gao G.Y., Liu Z.L., Zhu, L. and Y.L.Li., “Half-metallic ferromagnetic semiconductors of V- and Cr-doped CdTe studied from first-principles pseudopotentialcalculations”, Physica B: Physics of Condensed Matter 366, 62 (2005).

主要科研项目：

1. 主持横向项目: “新型高性能热电器件结构设计与研发”， 2024.1-2025.12，10万，在研。

2.主持武汉理工大学自主创新基金：“磁性层/热电层序构堆叠的超晶格热电性能机理究”，5万，2024.4-2025.03，批准号：WUT: 104972024KFYjc0057，在研。

3. 主持横向项目: “磁性/热电层交替堆叠的超晶格热电性能机理研究”，2022.3.21-2023.3.20, 3万元，批准号：612210831

4.方钴矿基磁性热电材料的输运机理研究，2021.9.6-2022.9.5, 3万元，批准号：612302001

5. 主持国家自然科学基金青年基金：“过渡金属氧化物表面和界面的电子结构及微观机理研究”，26 万，2012.1-2014.12（项目代码：11104231），已结题。

6. 主持武汉理工大学自主创新基金：“磁性材料表面的电子结构及磁性机理研究”，5万，2014.1-2015.12 （项目代码：2014-IV-079），已结题。

7. 参与国家自然科学基金面上项目：“高指数晶面铂族单金属/双金属纳米粒子的结构稳定性与热稳定性研究”，第三负责人，80 万，2013.1-2016.12（项目代码: 51271156），在研。

8. 参与国家自然科学基金面上项目：“分子磁性材料的磁性机理及相变性质的研究”，27 万，2006.1-2008.12（项目代码: 10574048），已结题。

9. 参与国家自然科学基金面上项目：“磁性/发光双功能纳米材料的制备、性能及对Alzheimer 病早期诊断的研究”，33 万，2006.1-2008.12 （项目代码: 10574047），已结题。

10. 参与国家自然科学基金面上项目：“梯子和菱形结构的有机磁的机理及界面性质研究”， 33 万，2008.1-2010.12（项目代码: 10774051），已结题。