Condensed Matter Theory Group
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About
Our research activities are in the field of Condensed Matter Theory focusing on (1) Methodology Development of semi-empirical Hamiltonian for large scale and complex systems, (2) Computational Simulations for fundamental understanding, discovering and characterization of physical properties of novel nanostructures and (3) Applications of nanomaterials for the next generation of energy storage, electronic and sensing devices. A self-consistent and environment-dependent semi-empirical Hamiltonian within the framework of the linear combination of atomic orbitals (referred to as SCED-LCAO Hamiltonian) with transferable, highly efficient and predictive power has been developed to make it possible to study large-scale and complex nanostructures beyond current first-principles methods. Novel 2D materials with pronounced tuneable bandgaps and unique anisotropic physical properties have been predicted. An intercalation-induced phase transition in a layered material system has been discovered that provides a novel kinetic pathway for the synthesis of blue phosphorene layers. The electrostatic interlayer bonding has been revealed to play a key role in functional designing advanced nano-heterojunctions by manipulating the layer-layer stacking, species-ordering and twisting which can alternate the electronic properties and mechanical properties.
Team
Dr. Ming Yu, Professor
m0yu0001@louisville.edu
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- Dr. Safia Abdullah R Alharbi, Research Scholar
- Aswad Alhassan, PhD Candidacy
- Rishiram Ranabhat, PhD Candidacy
- Saif Almutairi, Graduate Student
Our Work
- Development of A Robust Semi-Empirical Hamiltonian for Large-Scale Simulations of Complex Nanostructures
- Design and Characteristic of 2D Materials Beyond Graphene
- Interface Effect on Heterostructures
- Energy Materials
- Intercalation Induced Phase Transition
- Bang Gap Engineering
- Sensor Materials
- Anisotropic Mechanical Properties of 2D Materials
- Crucial Role of Interfacial Interaction in 2D Polar Vertical and Lateral Heterostructures
- Surface Effect and Strain Engineering on 2D Transition Metal Chalcogenides Materials
- Structural and Electronic Properties of Moire Patterns of Twisted Phosphorene Bilayers
- Intercalation Induced Phase Transition
- Exploring novel 2D binary compounds
Angle-Resolved Polarized Raman Study of Layered b-AsxP1-x Alloys: Identification of As-P Vibrational Modes, Mohammed Irziqat, Hiruni Weerahennedige, Dinushika Vithanage, Kazi Jannatul Tasnim, Md Rajib Khan Musa, Hansaka Weerarathne, Gamini Sumanasekera, Jacek B. Jasinski, Ming Yu, Journal of Alloys and Compounds 992, 174609 (2024)
Crucial role of interfacial interaction in 2D polar SiGe/GeC heterostructures, Safia Abdullah R Alharbi and Ming Yu Journal of Physics: Condensed Matter 36, 215301 (2024)
Insight into the stacking effect on shifted patterns of bilayer phosphorene: A comprehensive first-principles study, Aswad Alhassan and Ming Yu, Nanotechnology 35, 155701 (2024)
Electrochemical Li intercalation in b-AsyP1-y alloys: In-situ Raman spectroscopy study, Dinushika Vithanage, Manthila Rajapakse, Kazi Jannatul Tasnim, Md Rajib Khan Musa, Usman Abu, Ming Yu, Gamini Sumanasekera, and Jacek B. Jasinski, Journal of Alloys and Compounds 968, 171849 (2023)
High-pressure response of vibrational properties of b-AsxP1–x: insitu Raman studies, Dinushika Vithanage, Usman Abu, Md Rajib Khan Musa, Kazi Jannatul Tasnim, Hiruni Weerahennedige, Mohammed Irziqat, Ming Yu, Gamini Sumanasekera, and Jacek B Jasinski, Nanotechnology 34, 465704 (2023)
The first-principles study of structural and electronic properties of two-dimensional SiC/GeC lateral polar heterostructures, Safia Abdullah R Alharbi, Kazi Jannatul Tasnim, and Ming Yu, J. Appl. Phys. 132, 184301 (2022)
Enhancement of Electrocatalytic Activity as a Function of Structural Order in Perovskite Oxides, Surendra B. Karki, Ram Krishna Hona, Ming Yu, Farshid Ramezanipour,ACS Calta. 12, 10333-10337 (2022)
Insight into the stacking and species-ordering dependences of interlayer bonding in SiC/GeC polar heterostructures and their electronic properties, Kazi Jannatul Tasnim, Safia Abdullah R Alharbi, Md Rajib Khan Musa, Simon Hosch Lovell, Zachary Alexander Akridge, and Ming Yu, Nanotechnology 33, 155706 (2022)
Vapor Phase Intercalation of Cesium into Black Phosphorous. U.O. Abu, M.R.K. Musa, M. Rajapakse, M. Yu, G. Sumanasekera, J.B. Jasinski, Journal of Physical Chemistry C 125, 27440-27448 (2021)
Vibrational Properties of Pristine and Lithium-Intercalated Black Phosphorous Under High-Pressure, Manthila Rajapakse, Md Rajib Khan Musa, Dinushika Vithanage, Usman Abu, Bhupendra Karki, Ming Yu, Jacek Jasinski, and Gamini Sumanasekera, Ann. Phys. 2100187 (2021)
Intercalation as a versatile tool for fabrication, property tuning, and phase transitions in 2D materials, Manthila Rajapakse, Bhupendra Karki, Usman O. Abu, Sahar Pishgar, Md Rajib Khan Musa, S. M. Shah Riyadh, Ming Yu, Gamini Sumanasekera, and Jacek B. Jasinski, npj 2D Materials and Applications 5:30 (2021)
Li interaction-induced phase transition from black to blue phosphorene, Md Rajib Khan Musa, Congyan Zhang, Manthila Rajapakse, Jacek B. Jasinski, Gamini Sumanasekera, and Ming Yu, Phys. Rev. Materials 5, 024007 (2021)
The electronic structure studies of hybrid h-BNC sheets based on a semi-empirical Hamiltonian, Cherno B. Kah, Lyle Smith, Chakram S. Jayanthi, Ming Yu, Materials Today Communications 26, 102142 (2021)
Insight the process of hydrazine gas adsorption on layered WS2: A first principles study, Md Rajib Khan Musa, Congyan Zhang, Adel Alruqui, Rong Zhao, Jacek Jasinski, Gamini Sumanasekera, Ming Yu, Nanotechnology 31, 495703 (2020)
Strain-induced vibrational properties of few layers black phosphorus and MoTe2 via Raman spectroscopy, Bhupendra Karki, Byron Freelon, Manthila Rajapakse, Rajib Musa, S.M. Shah Riyadh, Blake Morris, Ming Yu, Gamini Sumanasekera, and Jacek B. Jasinski, Nanotechnology 31, 425707 (2020)
Electrochemical Li Intercalation In Black Phosphorous: In-situ and Ex-situ Studies, Manthila Rajapakse, Rajib Musa, Usman Abu, Bhupendra Karki, Ming Yu, Gamini Sumanasekera and Jacek B. Jasinski, J. Phys. Chem. C 124, 10710-10718 (2020)
Abnormally Low Activation Energy for Cubic Na3SbS4 Superionic Conductor, Qian Zhang, Congyan Zhang, Zach Hood, Miaofang Chi, Chengdu Liang, Niina Jalarvo, Ming Yu, Hui Wang, ACS Chemistry of Materials 32, 2264-2271 (2020)
Gas Adsorption and Light Interaction Mechanism in Phosphorene-Based Field-Effect Transistors, Manthila Rajapaksa, George Anderson, Congyan Zhang, Rajib Musa, Jackson Walter,Ming Yu,Gamini Sumanasekera, Jacek Jasinski, Physical Chemistry Chemical Physics 22, 5949-5958 (2020)