Luqing Wang

Machine Learning Aided Materials Design

Example: 2D materials have been applied in microelectronics devices for their novel performances. The contact type of metal-semiconductor junctions is an important component for microelectronics devices. Machine learning can accelerate the design of 2D hetero-materials for low power microelectronics by "learning" their contact types.

NanoMaterials Growth & Morphology

Example: The surface energy cannot be assigned to each direction in low-symmetry crystals, making it impossible to predict their shapes by any known methods. Now, combining incomputable energies in an algebraic system, complemented by closure equations, it is possible to predict the equilibrium shape of any crystal.

“Defining shapes of two-dimensional crystals with undefinable edge energies”, L. Wang, S. N. Shirodkar, Z. Zhang & B. I. Yakobson. Nature Computational Science, 2, 729–735 (2022)

“Borophene synthesis on Au (111)”, B. Kiraly★, X. Liu★, L. Wang★, et al. ACS Nano, 13, 3816-3822 (2019)

“Step-edge epitaxy for borophene growth on insulators”, Q. Ruan, L. Wang, K. V. Bets & B. I. Yakobson. ACS nano, 15, 18347-18353 (2021)

“Synthesis of Quantum-Confined Borophene Nanoribbons”, Q. Li, L. Wang, H. Li, M. K. Y. Chan & M. C. Hersam. ACS Nano, 18, 483−491 (2024)

Electro-NanoMechanics

Example: The uniaxial stress can break the original symmetry of a material, providing an experimentally feasible way to alter material properties. The inherent anisotropy of the mechanical and electronic properties of phosphorene can be further enhanced by uniaxial stress. Anisotropy of the phosphorene stress response can be potentially utilized in new devices, such as the electro-mechanical junction constructed from the zigzag–armchair grain boundary.

“Electro-mechanical anisotropy of phosphorene”, L. Wang, A. Kutana, X. Zou & B. I. Yakobson. Nanoscale, 7, 9746-9751 (2015)

“Many-body and spin-orbit effects on direct-indirect band gap transition of strained monolayer MoS2 and WS2”, L. Wang, A. Kutana & B. I. Yakobson. Annalen der Physik, 526, L7-L12 (2014)

Quantum Confinement & Interaction at Nano-Surface/Interface

Example: Multiple borophene nanoribbon (BNR) polymorphs within the nanometer-scale terraces of vicinal Ag(977) possess distinct reconstructed edge structures and electronic properties. Also, mixed-phase BNRs possess quantum-confined states with increasing nodes in the electronic density of states at elevated biases. The high degree of polymorphism and diverse edge topologies in BNRs provide a rich quantum platform for studying one-dimensional electronic states.

“Synthesis of Quantum-Confined Borophene Nanoribbons”, Q. Li, L. Wang, H. Li, M. K. Y. Chan & M. C. Hersam. ACS Nano, 18, 483−491 (2024)

“Nanoscale probing of image-potential states and electron transfer doping in borophene polymorphs”, X. Liu, L. Wang, B. I. Yakobson & M. C. Hersam. Nano Letters, 21, 1169–1174 (2021)

“Geometric imaging of borophene polymorphs with functionalized probes”, X. Liu, L. Wang, S. Li, M. S. Rahn, B. I. Yakobson & M. C. Hersam. Nature Communications, 10, 1642 (2019)

“Low contact barrier in 2H/1T′ MoTe2 in-plane heterostructure synthesized by chemical vapor deposition”, X. Zhang, Z. Jin, L. Wang, et al. ACS Applied Materials & Interfaces, 11, 12777-12785 (2019)

“Photocurrent Spectroscopy of Dark Magnetic Excitons in 2D Multiferroic NiI2”, D. Lebedev, J. T. Gish, E. S. Garvey, T. W. Song, Q. Zhou, L. Wang, et al. Advanced Science, 2407862 (2024)

Defects Physics in Materials

(Charged/Point/Line Defects & Grain Boundaries)

Example: The metallophthalocyanines complexes stabilize dark negatively charged defects over luminescent neutral defects through an electrostatic local gating effect in monolayer MoS2. It demonstrates the control of defect based excited-state decay pathways via molecular electronic structure tuning, which has broad implications for the design of mixed dimensional optoelectronic devices.

“Mechanistic investigation of molybdenum disulfide defect photoluminescence quenching by adsorbed metallophthalocyanines”, S. H. Amsterdam, T. K. Stanev, L. Wang, et al. JACS, 143, 17153-17161 (2021)

“Intermixing and periodic self-assembly of borophene line defects”, X. Liu, Z. Zhang, L. Wang, B. I. Yakobson & M. C. Hersam. Nature Materials, 17, 783-788 (2018)

“Self-gating in semiconductor electrocatalysis”, Y. He, Q. He, L. Wang, et al. Nature Materials, 18, 1098-1104 (2019)

“Engineering grain boundary at 2D limit for hydrogen evolution reaction”, Y. He, P. Tang, Z. Hu, Q. He, C. Zhu, L. Wang, et al. Nature Communications, 11, 57 (2020)

“Correlation between types of defects/vacancies of Bi2S3 nanostructures and their transient photocurrent”, M. Liu★, L. Wang★, et al. Nano Research, 10, 2405-2414 (2017)

“Characterization of tin (II) sulfide defects/vacancies and correlation with their photocurrent”, M. Liu, L. Wang, et al. Nano Research, 10, 218-228 (2017)

Electro-Catalysis

Example: The Mn mononuclear-centered nitrogen-doped graphene architectures significantly enhances the oxygen reduction reaction (ORR) performance of graphene. It shows the important role of trace metal in the electrochemical performance of graphene materials, and it provides a method for further optimization of graphene-based ORR catalysts. More specifically, a balance is needed between the increase of Mn-centered active sites and the aggregation of Mn metal. It has implications for development of other catalysts by tuning the coordination chemistry on the graphene.

“Manganese deception on graphene and implications in catalysis”, R. Ye, J. Dong, L. Wang, et al. Carbon, 132, 623-631 (2018)

“Oxidized laser-induced graphene for efficient oxygen electrocatalysis”, J. Zhang, M. Ren, L. Wang, Y. Li, B. I. Yakobson & J. M. Tour. Advanced Materials, 30, 1707319 (2018)

“Self-gating in semiconductor electrocatalysis”, Y. He, Q. He, L. Wang, et al. Nature Materials, 18, 1098-1104 (2019)

“Engineering grain boundary at 2D limit for hydrogen evolution reaction”, Y. He, P. Tang, Z. Hu, Q. He, C. Zhu, L. Wang, et al. Nature Communications, 11, 57 (2020)

“Mechanisms of the oxygen reduction reaction on B- and/or N-doped carbon nanomaterials with curvature and edge effects”, X. Zou, L. Wang & B. I. Yakobson. Nanoscale, 10, 1129-1134 (2018)

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