Liangbo Liang

Dr. Liangbo Liang is a Senior Research Staff Member in the Center for Nanophase Materials Sciences (CNMS) at Oak Ridge National Laboratory (ORNL). He joined ORNL as a Wigner Fellow in 2015. His current research generally lies in condensed matter theory and computational physics, focusing on developing and applying large-scale theoretical/computational methods on supercomputers to understand and engineer diverse materials from first principles. Methods including Density Functional Theory (DFT) are used to study electronic, magnetic, optical, vibrational, and Raman scattering properties of quantum materials and nanomaterials such as carbon nanotubes, graphene, hexagonal boron nitride, transition metal dichalcogenides, metal halides, black phosphorus, altermagnets, etc. In particular, he is developing and deploying a highly scalable DFT and TDDFT code (RMG) to understand non-equilibrium charge (exciton) and spin dynamics of large-size systems, as well as non-equilibrium transport properties. He has been working on integration of accurate theoretical/computational approaches with various experimental techniques, including modeling of scanning tunneling microscopy/spectroscopy (STM/S), Raman scattering, photoluminescence spectroscopy, and quantum sensing based on spin qubits. He is also working on computational workflows of phonons and magnons to generate large databases of phonon and magnon dispersions for AI/ML. He is actively mentoring postdocs and student interns, with particular focus on helping student interns to perform research, master computational tools, and publish papers.

Research Areas (Theoretical Condensed Matter Physics; Computational Physics; First-principles Density Functional Theory; Many-body GW Approximation; Quantum Sensing; Spin Qubits; Quantum Materials; Nanomaterials)

1. Theoretical research on diverse properties of quantum materials and nanomaterials, including their electronic, magnetic, optical, vibrational, thermal, thermoelectric, piezoelectric, photovoltaic properties, etc.

2. Developing and applying computational packages for quantum mechanical modeling of various experimental techniques including scanning tunneling microscopy, Raman spectroscopy, photoluminescence spectroscopy, etc.

3. Close collaborations with experimentalists across the world to corroborate and guide experimental measurements on diverse systems ranging from molecules to nanomaterials to strongly correlated systems.

Selected Publications (https://scholar.google.com/citations?user=CQzvtKsAAAAJ&hl=en)

(130+ publications in total with 15,000+ citations, h-index=50 from Google Scholar/48 from Web of Science, including papers in high-impact journals such as Nature Nanotechnology, Nature Communications, Science Advances, Physical Review Letters, Nano Letters, ACS Nano, JACS, Advanced Materials, PNAS, Nanoscale, Angewandte Chemie, npj 2D Materials, etc.)

Johnathan Kowalski, Liangbo Liang*, “Raman Digital Twin of Monolayer Janus Transition Metal Dichalcogenides”, ACS Appl. Mater. Interfaces, 18, 3, 5697–5707 (2026). [Paper by a SULI student intern] [Corresponding author]
Liangbo Liang*, Wenchang Lu, Jameela Fatheema, Emil Briggs, Deji Akinwande, Jerzy Bernholc, Panchapakesan Ganesh, “Origin of large variations of current on/off ratio and switching voltage in atomically thin memristors: an exascale ab initio transport study”, npj 2D Materials and Applications, 9, 95 (2025). [Corresponding author]
Liangbo Liang*, Donald Robinson, Nova Wu, Michael Foster, Petro Maksymovych, Alec Talin, Bobby Sumpter, “Understanding and Tuning the Electronic Properties of Prussian Blue Analogues”, Chemistry of Materials, 37 (16), 6140, (2025). [Corresponding author]
X. Kong, W. Luo, L. Li, M. Yoon, T. Berlijn, L. Liang*, “Floquet band engineering and topological phase transition in 1T’ transition metal Dichalcogenides”, 2D Materials, 9, 025005 (2022). [*Corresponding author]
P. Joshi, R. Li, J. Spellberg, L. Liang*, S. King*, “Nanoimaging of the Edge-Dependent Optical Polarization Anisotropy of Black Phosphorus”, Nano Letters, 22, 8, 3180 (2022). [*Co-corresponding author]
X. Wang, J. Cao, H. Li, Z. Lu, A. Cohen, A. Haldar, H. Kitadai, Q. Tan, K. Burch, D. Smirnov, W. Xu, S. Sharifzadeh, L. Liang, X. Ling, “Electronic Raman scattering in the 2D antiferromagnet NiPS₃”, Science Advances, 8 (2), eabl7707 (2022).
X. Kong, T. Berlijn, L. Liang*, “Thickness and spin dependence of Raman modes in magnetic layered Fe₃GeTe₂”, Advanced Electronic Materials, 2001159 (2021). [*Corresponding author]
X. Kong, H. Yoon, M. J. Han, L. Liang*, “Switching interlayer magnetic order in bilayer CrI₃ by stacking reversal”, Nanoscale, 13, 16172 (2021). [*Corresponding author]
R. Ge*, X. Wu*, L. Liang*, S. Hus, Y. Gu, E. Okogbue, H. Chou, J. Shi, Y. Zhang, S. Banerjee, Y. Jung, J. Lee, D. Akinwande, “A Library of Atomically Thin 2D Materials Featuring the Conductive‐Point Resistive Switching Phenomenon”, Advanced Materials, 33, 2007792 (2021). [*Co-lead author]
S. Hus, R. Ge, P. Chen, L. Liang, G. Donnelly, W. Ko, F. Huang, M. Chiang, A. Li, D. Akinwande, “Observation of single-defect memristor in an MoS₂ atomic sheet”, Nature Nanotechnology, 16, 58–62 (2021).
W. Luo, A. Oyedele, Y. Gu, T. Li, X. Wang, A. Haglund, D. Mandrus, A. Puretzky, K. Xiao, L. Liang*, X. Ling*, “Anisotropic Phonon Response of Few‐Layer PdSe₂ under Uniaxial Strain”, Advanced Functional Materials, 2003215 (2020). [*Co-corresponding author]
G. Nguyen, A. Oyedele, A. Haglund, W. Ko, L. Liang*, A. Puretzky, D. Mandrus, K. Xiao, A. Li*, “Atomically Precise PdSe₂ Pentagonal Nanoribbons”, ACS Nano, 14, 1951 (2020). [*Co-corresponding author]
J. Zhang, X. Li, K. Xiao, B. Sumpter, A. Ghosh, L. Liang*, “The role of mid-gap phonon modes in thermal transport of transition metal dichalcogenides”, Journal of Physics: Condensed Matter, 32, 025306 (2019). [*Corresponding author]
L. Liang, E. C. Girão, V. Meunier, “Modeling the Kondo effect of a magnetic atom adsorbed on graphene”, 2D Materials, 6, 035038 (2019).
N. Mao, X. Wang, Y. Lin, B. Sumpter, Q. Ji, T. Palacios, S. Huang, V. Meunier, M. Dresselhaus, W. Tisdale, L. Liang*, X. Ling*, J. Kong*, “Direct Observation of Symmetry-Dependent Electron-Phonon Coupling in Black Phosphorus”, Journal of the American Chemical Society, 141, 18994 (2019). [*Co-corresponding author]
W. Zhu*, L. Liang*, R. Roberts, J. Lin, D. Akinwande, “Anisotropic Electron–Phonon Interactions in Angle-Resolved Raman Study of Strained Black Phosphorus”, ACS Nano, 12, 12512 (2018). [*Co-lead author]
A. Puretzky, A. Oyedele, K. Xiao, A. V. Haglund, B. Sumpter, D. Mandrus, D. B. Geohegan, L. Liang*, “Anomalous interlayer vibrations in strongly coupled layered PdSe₂”, 2D Materials, 5, 035016 (2018). [*Corresponding author]
G. D. Nguyen, L. Liang*, Q. Zou, M. Fu, A. Oyedele, B. Sumpter, Z. Liu, Z. Gai, K. Xiao, A. Li*, “3D imaging and manipulation of subsurface selenium vacancies in PdSe₂”, Physical Review Letters, 121, 086101 (2018). [*Co-corresponding author]
L. Liang*, A. Puretzky, B. Sumpter, V. Meunier, “Interlayer bond polarizability model for stacking-dependent low-frequency Raman scattering in layered materials”, Nanoscale, 9, 15340 (2017). [*Corresponding author]
L. Liang, J. Zhang, B. Sumpter, Q. Tan, P. Tan, V. Meunier, “Low-Frequency Shear and Layer-Breathing Modes in Raman Scattering of Two-Dimensional Materials”, ACS Nano, 11, 11777 (2017).
C. Ma, L. Liang*, Z. Xiao, A. Puretzky, W. Lu, V. Meunier, J. Bernholc, A. Li*, “Seamless staircase electrical contact to semiconducting graphene nanoribbon”, Nano Letters, 17, 6241 (2017). [*Co-corresponding author]
L. Liang, V. Meunier, “Atomically Precise Graphene Nanoribbon Heterojunctions for Excitonic Solar Cells”, The Journal of Physical Chemistry C, 119, 775 (2015).
L. Liang, J. Wang, W. Lin, B. G. Sumpter, V. Meunier, M. Pan, “Electronic Bandgap and Edge Reconstruction in Phosphorene Materials”,Nano Letters, 14, 6400 (2014).
L. Liang, V. Meunier, “First-principles Raman spectra of MoS₂, WS₂ and their heterostructures”, Nanoscale, 6, 5394 (2014).
L. Liang, E. Cruz-Silva, E. C. Girão, V. Meunier, “Enhanced thermoelectric figure of merit in assembled graphene nanoribbons”, Physical Review B, 86, 115438 (2012).