| 學術論文： |
長期從事材料計算模拟與新材料設計研究工作，基于高通量材料計算與人工智能機器學習算法結合的思路，發展了具有自主知識産權的材料設計新方法與軟件JAMIP (Jilin Artificial-intelligence aided Materials-design Integrated Package, http://www.jamip-code.com)，為國内外同行開展新材料設計研究提供了有效工具；聚焦半導體光電材料，開展新材料設計與光電性能調控研究，多個從理論上設計的新材料與新性能調控策略得到實驗證實，取得了對半導體光電材料與器件領域有指引作用的創新成果。 共發表SCI論文180餘篇，所有論文共被引用14390次，H因子57。
自2014年回國，作為第一/通訊作者在Nature Reviews Materials, Nature Photonics, Nature Energy, Nature Communications, Phys. Rev. Lett., J. Am. Chem. Soc., Adv. Mater.等期刊發表論文90餘篇。 代表性論文（标注*為通訊作者）： [45] “Mechanically and Operationally Stable Flexible Inverted Perovskite Solar Cells with 20.32% Efficiency by a Simple Oligomer Cross-Linking Method”, Sci. Bull. 67, 794-802 (2022), Jiang, Xing, Wang, Zhang, Yin, Liu, Bi, LJZ*, Feng* and Sun*. [44] “Design of Organic–Inorganic Hybrid Heterostructured Semiconductors via High-Throughput Materials Screening for Optoelectronic Applications”, J. Am. Chem. Soc. 144, 16656 (2022), Li, Yang, Zhao, Zhang, Wang, He, Fu, LJZ*. [43] “Excitation-Dependent Perovskite/Polymer Films for Ultraviolet Visualization”, Sci. Bull. 67, 1755 (2022), Sun, Li, Dong, Hua, Chang, Zhong, LJZ*, Shan* and Pan*. [42] “Flexible All-Perovskite Tandem Solar Cells Approaching 25% Efficiency with Molecule-Bridged Hole-Selective Contact”, Nature Energy 7, 708 (2022), Li, Wang, Wang, Lin, Luo, Liu, Zhou, Xiong, Bao, Chen, Tian, Deng, Xiao, Wu, Saidaminov, Lin, Ma, Zhao, Wu, LJZ* and Tan*. [41] “Molecular Engineering Towards Efficientwhite-Light-Emitting Perovskite”, Nature Commun. 12, 4890 (2021), Zhang, Zhao, Xie, Zhang, Wang, Yaqoob, Yin, Kaghazchi, Li, Zhang, Wang, LJZ*, Xu*, and Xing*. [40] “JAMIP: an Artificial-Intelligence Aided Data-Driven Infrastructure for Computational Materials Informatics”, Sci. Bull. 66, 1973 (2021), Zhao, Zhou, Xing, Zhao, Luo, Li, Sun, Na, Xie, Yang, Wang, Wang, He, Lv, Fu*, and LJZ*. [39] “Alternative Lone-Pair ns2-Cation-based Semiconductors beyond Lead Halide Perovskites for Optoelectronic Applications”, Adv. Mater. 33, 2008574 (2021), Li, Luo, Wang, and LJZ*. [38] “High-throughput Computational Materials Screening and Discovery of Optoelectronic Semiconductors”, WIREs Comput Mol Sci. 11, e1489 (2021), Luo, Li, Wang, Faizan, and LJZ*. [37] “High Color-Rendering Index and Stable White Light-Emitting Diodes by Assembling Two Broadband Emissive Self-Trapped Excitons”, Adv. Mater. 33, 2001367 (2021), Ma, Shi*, Yang, Li, Zhang, Wang, Li, Wu, Tian, Zhang, LJZ*, Li and Shan*. [36] “New Polymorphs of Two-Dimensional Indium Selenide with Enhanced Electronic Properties”, Adv. Funct. Mater. 30, 2001920 (2020), Sun, Li, Li, Biswas, Patanè and LJZ*. [35] “Efficient and Stable Ruddlesden-Popper Perovskite Solar Cell with Tailored Interlayer Molecular Interaction”, Nature Photonics 14, 154 (2020), Ren, Yu, Chao, Xia, Sun, Zuo, Li, Niu, Yang, Ju, Li, Du, Gao, Zhang, Wang, LJZ*, Chen* and Huang*. [34] “Colloidal Synthesis of Ternary Copper Halides Nanocrystals for High-Efficiency Deep-Blue Light-Emitting Diodes with a Half-Lifetime Above 100 Hours”, Nano Lett. 20, 3568 (2020), Wang, Shi*, Ma, Yang, Zhang, Ji, Wang, Chen, Na, Chen, Wu, Zhang, Li, LJZ* and Shan*. [33] “Stable Yellow Light-Emitting Devices Based on Ternary Copper Halides with Broadband Emissive Self-Trapped Excitons”, ACS Nano 14, 4475 (2020), Ma, Shi*, Qin, Cui, Yang, Wang, Wang, Ji, Chen, Sun, Wu, Zhang, Li, LJZ*, Shan*. [32] “Van der Waals SnSe2(1−x)S2x Alloys: Composition‐Dependent Bowing Coefficient and Electron–Phonon Interaction”, Adv. Funct. Mater. 30, 1908092 (2020), Kudrynskyi, Wang, Sutcliffe, Bhuiyan, Fu, Yang, Makarovsky, Eaves, Solomon, Maslyuk, Kovalyuk, LJZ*, Patanè*. [31] “Stable and Luminescent Halide Perovskite Fabricated in Water”, Light: Science & Applications 9, 106 (2020), Na and LJZ*. [30] “Bottom-up Growth of Homogeneous Moiré Superlattices in Bismuth Oxychloride Spiral Nanosheets”, Nature Commun. 10, 4472 (2019), Liu, Sun, Cui*, Qi, He, Bao, Ma, Lu, Fang, Zhang, Zheng, Yu, Singh, Xiong, LJZ* and Zheng*. [29] “Atomically Engineering Activation Sites onto Metallic 1T-MoS2 Catalysts for Enhanced Electrochemical Hydrogen Evolution”, Nature Commun. 10, 982 (2019), Huang, Sun, Zheng, Aoki, Pattengale, Huang, He, Bian, Younan, Williams, Hu, Ge, Pu, Yan, Pan, LJZ*, Wei* and Gu*. [28] “Strain Engineering in Perovskite Solar Cells and Its Impacts on Carrier Dynamics”, Nature Commun. 10, 815 (2019), Zhu, Niu, Fu, Li, Hu, Chen, Na, Liu, Zai, Ge, Lu, Ke, Bai, Yang, Chen, Li, Sui, LJZ*, Zhou* and Chen*. [27] “Ultrasensitive Detection of miRNA with an Antimonene-Based Surface Plasmon Resonance Sensor”, Nature Commun. 10, 28 (2019), Xue, Liang, Li, Sun, Xiang, Zhang, Dai, Duo, Wu, Qi, Nanjunda, Shivananju, LJZ*, Cui*, Zhang* and Bao*. [26] “Thermochromic Lead‐Free Halide Double Perovskites”, Adv. Funct. Mater. 29, 1807375 (2019), Ning, Zhao, Klarbring, Bai, Ji, Wang, Simak, Tao, Ren, LJZ*, Huang, Abrikosov and Gao* . [25] “Dopability of Divalent Tin Containing Phosphates for p-Type Transparent Conductors”, Phys. Rev. Materials 3, 124606 (2019), Li, Li, Faizan, Peng*, LJZ*. [24] “Impact of Organic Molecule Rotation on the Optoelectronic Properties of Hybrid Halide Perovskites”, Phys. Rev. Materials 3, 125401 (2019), Xu, Stroppa, Lv, Zhao, Yang, Biswas, LJZ*. [23] “Pressure-Induced Emission of Cesium Lead Halide Perovskite Nanocrystals”, Nature Commun. 9, 4506 (2018), Ma, Liu, Lu, Wang, Feng, Yang, Wang, Xiao*, LJZ*, Redfern and Zou*. [22] “Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts”, J. Am. Chem. Soc. 140, 18058 (2018), He, Singh*, Patsorn Boon-on, Lee* and LJZ*. [21] “Experimental Identification of Critical Condition for Drastically Enhancing Thermoelectric Power Factor of Two-Dimensional Layered Materials”, Nano Lett. 18, 7538 (2018), Zeng, He, Liang*, Liu, Sun, Pan, Wang, Cao, Liu, Wang, Zhang, Yan, Su, Wang, Watanabe, Taniguchi, Singh, LJZ* and Miao*. [20] “Chlorine-Incorporation-Induced Formation of the Layered Phase for Antimony-Based Lead-Free Perovskite Solar Cells”, J. Am. Chem. Soc. 140, 1019 (2018), Jiang, Yang, Jiang, Liu, Zhao, Ming, Luo, Qin, Fan, Han, LJZ* and Zhou*. [19] “Formation and Diffusion of Metal Impurities in Perovskite Solar Cell Material CH3NH3PbI3: Implications on Solar Cell Degradation and Choice of Electrode”, Advanced Science 5, 1700662 (2018), Ming, Yang, Li, LJZ* and Du*. [18] “Rational Design of Halide Double Perovskites for Optoelectronic Applications”, Joule 2, 1662 (2018), Zhao, Yang, Ren, Sun, Xiao* and LJZ*. [17] “Intrinsic Defect Properties in Halide Double Perovskites for Optoelectronic Applications”, Phys. Rev. Applied (Published as Letter) 10, 041001 (2018), Li, Zhao, Yang, Du* and LJZ*. [16] “Materials Discovery at High Pressures”, Nature Reviews Materials 2, 17005 (2017), LJZ, Wang, Lv and Ma*. [15] “Cu-In Halide Perovskite Solar Absorbers”, J. Am. Chem. Soc. 139, 6718 (2017), Zhao, Yang, Sun, Li, LJZ*, Yu and Zunger. [14] “Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation”, J. Am. Chem. Soc. 139, 2630 (2017), Zhao, Yang, Fu, Yang, Xu, Yu, Wei* and LJZ*. [13] “Highly Oriented Low-Dimensional Tin Halide Perovskites with Enhanced Stability and Photovoltaic Performance”, J. Am. Chem. Soc. 139, 6693 (2017), Liao, Liu, Zhou, Yang, Shang, Shi, Li, Jiang, LJZ*, Quan, Quintero-Bermudez, Sutherland, Mi, Sargent and Ning*. [12] “Tellurium Hydrides at High Pressures: High-Temperature Superconductors”, Phys. Rev. Lett. 116, 057002 (2016), Zhong, Wang, Zhang, Liu, Zhang, Song, Yang*, LJZ* and Ma*. [11] “Intrinsic Ultralow Lattice Thermal Conductivity of the Unfilled Skutterudite FeSb3”, Phys. Rev. B 94, 075122 (2016), Fu, Singh, Li* and LJZ*. [10] “Evolution of Electronic Structure as a Function of Layer Thickness in Group-VIB Transition Metal Dichalcogenides: Emergence of Localization Prototypes”, Nano Lett. 15, 949 (2015), LJZ* and Zunger*. [9] “Reinterpretation of the Expected Electronic Density of States of Semiconductor Nanowires”, Nano Lett. 15, 88 (2015), Wang, Luo, LJZ* and Zunger*. [8] “Genetic Design of Enhanced Valley Splitting towards a Spin Qubit in Silicon”, Nature Commun. 4, 2396 (2013), LJZ*, Luo, Saraiva, Koiller* and Zunger*. [7] “The Birth of a Type-II Nanostructure: Carrier Localization and Optical Properties of Isoelectronically Doped CdSe:Te Nanocrystals”, ACS Nano 6, 8325 (2012), LJZ*, Lin, Luo and Franceschetti*. [6] “Genomic Design of Strong Direct-Gap Optical Transition in Si/Ge Core/Multishell Nanowires”, Nano Lett. 12, 984 (2012), LJZ*, d’Avezac, Luo and Zunger*. [5] “Wide InP Nanowires with Wurtzite/Zincblende Superlattice Segments are Type-II whereas Narrower Nanowires Become Type-I: An Atomistic Pseudopotential Calculation”, Nano Lett. 10, 4055 (2010), LJZ, Luo, Zunger*, Akopian, Zwiller and Harmand. [4] “Comment on ‘Spectroscopic Signatures of Novel Oxygen-Defect Complexes in Stoichiometrically Controlled CdSe”, Phys. Rev. Lett. 102, 209601 (2009), LJZ, T-Thienprasert, Du, Singh and Limpijumnong. [3] “Density Functional Study of Excess Fe in Fe1+xTe: Magnetism and Doping”, Phys. Rev. B 79, 012506 (2009), LJZ, Singh and Du. [2] “CaCl2-Type High-Pressure Phase of Magnesium Hydride Predicted by ab initio Phonon Calculations”, Phys. Rev. B 75, 144109 (2007), LJZ, Wang, Cui, Li, Li, He, Ma* and Zou. [1]“Pressure-Induced Enhancement of Electron-Phonon Coupling in Superconducting CaC6 from First Principles”, Phys. Rev. B 74, 184519 (2006), LJZ, Xie, Cui, Li, He, Ma* and Zou. |
