Publications

Google Scholar and Scopus

Papers in Peer-Reviewed Journal

(*: corresponding author; †: equal contribution)

Preprints

  1. Q. T. T. Binh, L. T. Phuoc, P. X. Hai, T. B. Phan, V. T. H. Thu* and N. T. Hung*, Rapid machine learning-driven detection of pesticides and dyes using Raman spectroscopy, arXiv:2511.12167 submitted.
  2. N. T. G. Bao, T. N. Q. Trang, T. B. Phan, N. Thoai, V. T. H. Thu* and N. T. Hung*, Point defects limited carrier mobility in Janus MoSSe monolayer, arXiv:2511.05437 submitted.

2026

  1. R. Saito*, N. T. Hung, J. Huang, R. Liu and T. Yang, Theoretical advances in resonance Raman spectroscopy of solid, Appl. Phys. Express accepted (2026). (Invited review)
  2. P. Paukatong, N. T. Hung, K. M. A. Kumar, R. Saito and H. L. Liu*, Helicity-dependent Raman spectroscopy of diamond and zinc-blende crystal structures, J. Raman Spectrosc. accepted (2026).
  3. B. D. Annawati, K. M. A. Kumar, N. T. Hung, T. H. Lu, Y. P. Lan, X. L. Huang, G. J. Shu, R. Saito and H. L. Liu*, Polarized Raman spectroscopy of 2H-NbSe2 and 1T-VSe2 single crystals, J. Raman Spectrosc. accepted (2026).
  4. M. Cheng*†, C. L. Fu†, R. Okabe†, A. Chotrattanapituk, A. Boonkird, N. T. Hung and M. Li*, Artificial intelligence-driven approaches for materials design and discovery, Nat. Mater. accepted (2026).
  5. J. Huang*, R. Liu, Y. Zhang, N. T. Hung*, H. Guo, R. Saito and T. Yang*, QR2-code: An open-source program for double resonance Raman spectra, Comput. Phys. Commun. 320, 110005-1-12 (2026).
  6. Y. Zhang, R. Liu, J. Huang*, N. T. Hung, R. Saito, H. Guo, T. Yang* and Z. Zhang, Polarized double-resonance Raman spectra of black phosphorus, J. Mater. Sci. Technol. 262, 244-251 (2026).

2025

  1. R. Okabe*, M. Cheng, A. Chotrattanapituk, M. Mandal, D. C. Carrizales, N. T. Hung, X. Fu, B. Han, Y. Wang, W. Xie, R. J. Cava, T. S. Jaakkola, Y. Cheng* and M. Li*, Structural constraint integration in generative model for discovery of quantum material candidates, Nat. Mater. accepted (2025).

    Press release: “New tool makes generative AI models more likely to create breakthrough materials” on Sep. 22, 2025, by MIT.

  2. K. Zhang*, M. Dandu, N. T. Hung, T. Zhang, E. Barre, R. Saito, J. Kong, A. Raja, S. Huang*, Optomechanical tuning of second harmonic generation anisotropy in Janus MoSSe/MoS2 heterostructures, ACS Nano 19, 38371−38380 (2025).

    Press release: “Study shows light can reshape atom-thin semiconductors for next-generation optical devices” on Nov. 4, 2025, by Rice University.

  3. R. Natsu, N. T. Hung, D. P. Gulo, K. R. Pasoquen, M. S. Ukhtary, H. L. Liu, R. Saito* and Y. Miyata*, Optical anisotropy in laterally aligned W6Te6 nanowire bundles, Appl. Phys. Lett. 127, 151907-1-5 (2025).
  4. N. T. Hung*, V. V. Thanh*, M. Li and T. Shimada, Strain effect on optical properties and quantum weight of monolayer MnBi2X4 (X = Te, Se, S), Appl. Phys. Lett. 127, 113102-1-6 (2025).
  5. R. Liu, L. H. Li, Y. Zhang, J. Huang*, M. L. Lin, N. T. Hung, H. Guo, Z. Wang, Z. Zhang, R. Saito, P. H. Tan* and T. Yang*, Characterizing second-order Raman modes in monolayer MoSe2, Phys. Rev. B 112, 075416-1-10 (2025).
  6. C. L. Fu*†, M. Cheng*†, N. T. Hung*†, E. Rha, Z. Chen, R. Okabe, D. C. Carrizales, M. Mandal, Y. Cheng and M. Li*, AI‑driven defect engineering for advanced thermoelectric materials, Adv. Mater. 37, 2505642-1-18 (2025) († Equal contribution).
  7. N. V. Thanh, N. T. Hung, H. Takehara, A. Taguchi, H. Yi, P. S. Fernandez, H. Ago, P. Yang, L. J. Li, K. Lizarraga, R. Saito and H. L. Liu*, Thickness-dependent excitonic properties of hexagonal boron-nitride thin films, Phys. Rev. Mater. 9, 074010-1-12 (2025).
  8. R. Saito*, N. T. Hung*, T. Yang, J. Huang, H. L. Liu*, D. P. Gulo, S. Han and L. Tong*, Deep-ultraviolet and helicity-dependent Raman spectroscopy for carbon nanotubes and 2D materials, Small 21, 2308558-1-17 (2025). (Invited review)
  9. V. V. Thanh* and N. T. Hung*, Strain effect on Rashba splitting and phonon scattering to improve thermoelectric performance of 2D heterobilayer MoTe2/PtS2, ACS Appl. Energy Mater. 8, 9617-9626 (2025).
  10. N. Muhammad, W. Mu, N. T. Hung*, T. Yang* and D. Zejun*, Highly in-plane anisotropic 2D-ZrGeTe4: A promising thermoelectric material with high power factor and figure of merit, ACS Appl. Energy Mater. 8, 5721-5728 (2025).
  11. N. T. G. Bao, T. N. Q. Trang, N. Thoai, P. B. Thang, V. T. H. Thu* and N. T. Hung*, Rational design 2D heterobilayers transition‑metal dichalcogenide and their Janus for efficient water splitting, ACS Appl. Energy Mater. 8, 5209-5221 (2025).

    Press release: “Designing the future of clean energy: Janus heterobilayers lead the way” on May 15, 2024 by Tohoku University.

  12. W. Mu, N. Muhammad, B. Dong, N. T. Hung*, H. Guo*, R. Saito, W. Gong, T. Yang* and Z. Zhang, Enhanced thermoelectric properties of the topological phase of monolayer HfC, Chin. Phys. B 34, 057301-1-9 (2025)
  13. D. P. Gulo, N. T. Hung, W. L. Chen, S. Wang, M. Liu, E. I. Kauppinen, H. Takehara, A. Taguchi, T. Taniguchi, S. Maruyama, Y. M. Chang, R. Saito* and H. L. Liu*, Quenching of defect-induced photoluminescence in a boron-nitride and carbon hetero-nanotube, J. Phys. Chem. Lett. 16, 1711-1719 (2025)
  14. H. Gao, D. Zhou, L. Ping, Z. Wang, N. T. Hung, J. Cao, M. Geiwitz, G. Natale, Y. C. Lin, K. S. Burch, R. Saito, M. Terrones and X. Ling*, Downscaling of non-van der Waals semimetalic W5N6 with resistivity preservation, ACS Nano 19, 3362-3371 (2025).
  15. Y. Zhang, R. Liu, J. Huang*, N. T. Hung, R. Saito, T. Yang* and Z. Zhang, DUV double-resonant Raman spectra and interference effect in graphene: first-principles calculations, J. Raman Spectrosc. 56, 316-323 (2025).

2024

  1. R. Liu, L. Li, Y. Zhang, J. Huang*, M. Lin, N. T. Hung, Z. Wang, Z. Zhang, R. Saito, P. Tan* and T. Yang*, Helicity selection rule of double resonance Raman spectra for monolayer MoSe2, Phys. Rev. B 110, 245422-1-9 (2024).
  2. C. H. Yao, H. Gao, L. Ping, D. P. Gulo, H. L. Liu, N. T. Hung, R. Saito* and X. Ling*, Nontrivial Raman characteristics in 2D non-van der Waals Mo5N6, ACS Nano 18, 32458-32467 (2024).
  3. N. T. Hung*, R. Okabe, A. Chotrattanapituk and M. Li*, Universal ensemble-embedding graph neural network for direct prediction of optical spectra from crystal structure, Adv. Mat. 36, 2409175-1-11 (2024).

    Press release: “AI speeds up the discovery of energy and quantum materials” on Oct. 7, 2023 by Tohoku University. An illustration of this paper was also selected as a frontispiece.

  4. M. Mandal*, A. Chotrattanapituk, K. Woller, L. Wu, H. Xu, N. T. Hung, N. Mao, R. Okabe, A. Boonkird, T. Nguyen, N. C. Drucker, X. M. Chen, T. Momiki, J. Li, J. Kong, Y. Zhu* and M. Li*, Precise Fermi level engineering in a topological Weyl semimetal via fast ion implantation, Appl. Phys. Rev. 11, 021429-1-8 (2024).

    Press release: “A new approach to fine-tuning quantum materials” on Jul. 17, 2024, by MIT. This paper was selected as a featured article and highlighted in the newsletter: “Fast H+-ion implantation enables precise Fermi level engineering in quantum materials” by MRS Bulletin 49, 1189 (2024).

  5. H. L. Liu*, H. W. Chen, N. T. Hung, Y. C. Chen, H. J. Liu, C. T. Chen, Y. L. Chueh, Y. H. Chu, and R. Saito, Temperature-dependent indirect gaps for two-dimensional bismuth oxychalcogenides probed by spectroscopic ellipsometry, 2D Mater. 11, 035029-1-11 (2024).
  6. N. T. Hung*, N. Thanh, V. V. Thanh, S. Wang, R. Saito* and M. Li*, Symmetry breaking in 2D materials for optimizing second-harmonic generation, J. Phys. D: Appl. Phys. 57, 333002-1-16 (2024). (Invited review)
  7. S. N. Kajale, T. Nguyen, N. T. Hung, M. Li and D. Sarkar*, Field-free deterministic switching of all-van der Waals spin-orbit torque system above room temperature, Sci. Adv. 10, eadk8669-1-7 (2024).

    Press release: “Propelling atomically layered magnets toward green computers” on Apr. 04, 2024, by MIT. This paper was also highlighted in the newsletter: “Van der Waals magnet integration for energy-efficient spintronics” by Nature Reviews Electrical Engineering 1, 217 (2024).

  8. N. T. Hung*, J. Huang, Y. Tatsumi, T. Yang and R. Saito*, QERaman: An open-source program for calculating resonance Raman spectra based on Quantum ESPRESSO, Comput. Phys. Commun. 295, 108967-1-9 (2024).

    GitHub source: https://github.com/nguyen-group/QERaman.

  9. V. V. Thanh*, D. V. Truong and N. T. Hung*, Janus 2D B2P6: A promising anisotropic thermoelectric material with high power factor, Surf. Interfaces 44, 103829-1-8 (2024).

2023

  1. N. T. Hung*, The role of spin-orbit interaction in low thermal conductivity of Mg3Bi2, Appl. Phys. Lett. 123, 252109-1-5 (2023).
  2. D. P. Gulo, N. T. Hung, W. L. Chen, S. Wang, M. Liu, E. I. Kauppinen, S. Maruyama, Y. M. Chang, R. Saito and H. L. Liu*, Interacting phonons between layers in Raman spectra of carbon nanotubes inside boron-nitride nanotubes, J. Phys. Chem. Lett. 14, 10263-10270 (2023).
  3. N. T. Hung*†, K. Zhang†, V. V. Thanh, Y. Guo, A. A. Puretzky, D. B. Geohegan, J. Kong, S. Huang* and R. Saito*, Nonlinear optical responses of Janus MoSSe/MoS2 heterobilayers optimized by stacking order and strain, ACS Nano 17, 19877-19886 (2023) († Equal contribution).

    Press release: “Stacking order and strain boosts second-harmonic generation with 2D Janus hetero-bilayers” on Sep. 26, 2023 by Tohoku University. An illustration of this paper was also selected as a front cover.

  4. S. Han, N. T. Hung, Y. Xie, R. Saito*, J. Zhang and L. Tong*, Observing axial chirality of chiral single-wall carbon nanotube by helicity‐dependent Raman spectra, Nano Lett. 23, 8454-8459 (2023).
  5. H. L. Liu*, B. D. Annawati, N. T. Hung, D. P. Gulo, P. Solis-Fernandez, K. Kawahara, H. Ago and R. Saito, Interference of excitons and surface plasmons in the optical absorption spectra of monolayer and bilayer graphene, Phys. Rev. B 107, 165421-1-10 (2023).
  6. D. P. Gulo, N. T. Hung, R. Sankar, R. Saito and H. L. Liu*, Exploring optical properties of 2H- and 1T’-MoTe2 single crystals by spectroscopic ellipsometry, Phys. Rev. Mater. 7, 044001-1-13 (2023).
  7. R. Natsui, H. Shimizu, Y. Nakanishi*, Z. Liu, A. Shimamura, N. T. Hung, Y. C. Lin, T. Endo, J. Pu, I. Kikuchi, T. Takenobu, S. Okada, K. Suenaga, R. Saito* and Y. Miyata*, Vapor-phase indium intercalation in van der Waals nanofibers of atomically thin W6Te6 wires, ACS Nano 17, 5561-5569 (2023).

    Press release: “Scientists thread rows of metal atoms into nanofiber bundles” on Mar. 4, 2023 by Tokyo Metropolitan University. An illustration of this paper was also selected as a front cover.

  8. V. V. Thanh*, D. V. Truong and N. T. Hung*, Janus γ-GeSSe monolayer as a high-performance material for photocatalysis and thermoelectricity, ACS Appl. Energy Mater. 6, 910-919 (2023).

2022

  1. F. R. Pratama*, R. Saito and N. T. Hung*, Magneto-Seebeck coefficient of the Fermi liquid in three-dimensional Dirac and Weyl semimetals, Phys. Rev. B: Lett. 106, L081304 (2022).
  2. D. P. Gulo, N. T. Hung, T. J. Yang, G. J. Shu, R. Saito and H. L. Liu*, Exploring unusual temperature-dependent optical properties of graphite single crystal by spectroscopic ellipsometry, Carbon 197, 485-493 (2022).
  3. N. T. Hung*, A. R. T. Nugraha, J. M. Adhidewata and R. Saito, Enhanced thermoelectric performance by van Hove singularities in the density of states of type-II nodal-line semimetals, Phys. Rev. B 105, 115142-1-5 (2022).
  4. L. X. Dien*, T. Murayama, N. T. Hung, Q. D. Truong, H. D. Chinh, M. Yoshimura, M. Haruta and T. Ishida*, Efficient non-volatile organogold complex for TiO2-supported gold cluster catalysts: Preparation and catalytic activity for CO oxidation, J. Catal. 408, 236-244 (2022).
  5. V. V. Thanh*, N. D. Van, D. V. Truong and N. T. Hung*, Effects of strain and electric field on electronic and optical properties of monolayer γ-GeX (X = S, Se and Te), Appl. Surf. Sci. 582, 152321-1-10 (2022).
  6. S. Han†, Y. Zhao†, N. T. Hung†, B. Xu, R. Saito*, J. Zhang and L. Tong*, Complex Raman tensor in helicity-changing Raman spectra of black phosphorus by circularly polarized light, J. Phys. Chem. Lett. 13, 1241–1248 (2022). († Equal contribution)

2021

  1. W. V. Sinambela, S. A. Wella, F. S. Arsyad, N. T. Hung and A. R. T. Nugraha*, Electronic, optical, and thermoelectric properties of bulk and monolayer germanium tellurides, Crystals 11, 1290‐1‐12 (2021).
  2. S. Wang*, N. T. Hung, H. Tian, M. S. Islam and R. Saito, Switching behavior of a heterostructure based on periodically doped graphene nanoribbon, Phys. Rev. Appl. 16, 024030 (2021).
  3. R. Saito*, M. S. Ukhtary, S. Wang and N. T. Hung, Selection rule for Raman spectra of two‐dimensional materials using circularly‐polarized vortex light, Phys. Chem. Chem. Phys. 23, 17271-17278 (2021).
  4. N. T. Hung* and R. Saito, The origin of quantum effects in low-dimensional thermoelectric materials, Adv. Quantum Technol. 4, 2000115 (2021). (Invited review)

    An illustration of this review paper was selected as a back cover.

  5. V. V. Thanh*, N. D. Van, D. V. Truong and N. T. Hung*, Charge-induced high-performance actuation of borophene, J. Phys. D: Appl. Phys. 54, 105504-1-8 (2021).

2020

  1. K. Zhang, T. Wang, X. Pang, F. Han, S. L. Shang, N. T. Hung, Z. K. Liu, M. Li*, R. Saito* and S. Huang*, Anisotropic Fano resonance in the Weyl semimetal candidate LaAlSi, Phys. Rev. B 102, 235162-1-8 (2020).
  2. S. D. N. Luu*, A. R. Supka, V. H. Nguyen, D. V. N. Vo, N. T. Hung, K. T. Wojciechowski, M. Fornari and P. Vaqueiro*, Origin of low thermal conductivity in In4Se3, ACS Appl. Energy Mater. 3, 12549-12556 (2020).
  3. V. V. Thanh*, N. D. Van, D. V. Truong, R. Saito and N. T. Hung*, First-principles study of mechanical, electronic and optical properties of Janus monolayer of transition metal dichalcogenides, Appl. Surf. Sci. 526, 146730-1-8 (2020).
  4. N. T. Hung*, A. R. T. Nugraha, T. Yang and R. Saito, Confinement effect in thermoelectric properties of two-dimensional materials, MRS Adv. 5, 469-479 (2020). (Invited review)
  5. K. Zhang, X. Pang, T. Wang, F. Han, S. L. Shang, N. T. Hung, A. R. T. Nugraha, Z. K. Liu, M. Li*, R. Saito* and S. Huang*, Anomalous phonon-mode dependence of polarization-resolved Raman spectroscopy in topological semimetal TaP, Phys. Rev. B 101, 014308-1-9 (2020).

    Press release: “New class of materials shows strange electron properties” on Feb. 13, 2020 by Pennsylvania State University.

  6. Q. D. Truong*, L. C. Yin, N. T. Hung, D. N. Nguyen, Y. Gambe, K. Nayuki, Y. Sasaki, H. Kobayashi, R. Saito, P. D. Tran and I. Honma, Anionic redox in a-(Mo3S11)n polymer cathode for all-solid-state Li-ion battery, Electrochim. Acta 332, 135218-1-8 (2020).

2019

  1. N. T. Hung*, L. C. Yin, P. D. Tran and R. Saito, Simultaneous anionic and cationic redox in Mo3S11 polymer electrode of sodium-ion battery, J. Phys. Chem. C 123, 30856-30862 (2019).
  2. N. T. Hung*, A. R. T. Nugraha and R. Saito, Thermoelectric properties of carbon nanotubes, Energies 12, 4561 (2019). (Invited review)
  3. V. V. Thanh*, D. V. Truong and N. T. Hung*, Charge-induced electromechanical actuation of two- dimensional hexagonal and pentagonal materials, Phys. Chem. Chem. Phys. 21, 22377-22384 (2019).
  4. S. Li, Y. Xia, M. Amachra, N. T. Hung, Z. Wang*, S. P. Ong* and R. J. Xie*, Data-driven discovery of full-visible-spectrum phosphor, Chem. Mater. 31, 6286-6294 (2019).
  5. E. H. Hasdeo*, L. P. A. Krisna, M. Y. Hanna, B. E. Gunara, N. T. Hung and A. R. T. Nugraha*, Optimal band gap for improved thermoelectric performance of two-dimensional Dirac materials, J. Appl. Phys. 126, 035109 (2019).
  6. M. Vila, N. T. Hung, S. Roche and R. Saito, Tunable circular dichroism and valley polarization in the modified Haldane model, Phys. Rev. B: Rap. Comm. 99 161404R (2019).

Before PhD

  1. N. T. Hung*, A. R. T. Nugraha and R. Saito, Designing high-performance thermoelectrics in two-dimensional tetradymites, Nano Energy 58, 743-749 (2019).
  2. B. Dong, Z. Wang*, N. T. Hung, A. R. Oganov, T. Yang*, R. Saito and Z. Zhang, New two-dimensional phase of tin chalcogenides: candidates for high-performance thermoelectric materials, Phys. Rev. Mater. 3, 013405-1-9 (2019).
  3. N. T. Hung*, A. R. T. Nugraha, T. Yang, Z. Zhang and R. Saito, Thermoelectric performance of monolayer InSe improved by convergence of multivalley bands, J. Appl. Phys. 125, 082502 (2019).
  4. V. V. Thanh*, N. T. Hung* and D. V. Truong, Charge-induced electromechanical actuation of Mo- and W-dichalcogenide monolayers, RSC Adv. 8, 38667-38672 (2018).
  5. Q. D. Truong†, N. T. Hung†, Y. Nakayasu, K. Nayuki, Y. Sasaki, D. M. Kempaiah, L. C. Yin, T. Tomai, R. Saito and I. Honma*, Inversion domain boundaries in MoSe2 layers, RSC Adv. 8, 33391–33397 (2018). († Equal contribution)
  6. N. T. Hung*, A. R. T. Nugraha and R. Saito, Universal curve of optimum thermoelectric figure of merit for bulk and low-dimensional semiconductors, Phys. Rev. Appl. 9, 024019 (2018).

    This paper belonging to the collection: Millie Dresselhaus: Her living scientific legacy.

  7. N. T. Hung*, A. R. T. Nugraha and R. Saito, Two-dimensional MoS2 electrochemical actuator, J. Phys. D: Appl. Phys. 51, 075306 (2018).
  8. R. Saito*, A. R. T. Nugraha, E. H. Hasdeo, N. T. Hung and W. Izumida, Electronic and optical properties of single wall carbon nanotubes, Top. Curr. Chem. 375, 1-24 (2017). (Invited review)
  9. N. T. Hung*, A. R. T. Nugraha and R. Saito, Three-dimensional carbon Archimedean lattices for high-performance electromechanical actuators, Carbon 125, 472-479 (2017).
  10. N. T. Hung*, A. R. T. Nugraha and R. Saito, Size effect in thermoelectric power factor of nondegenerate and degenerate low-dimensional semiconductors, Mater. Today: Proc. 4, 12368-12373 (2017).
  11. N. T. Hung*, A. R. T. Nugraha* and R. Saito, Two-dimensional InSe as a potential thermoelectric material, Appl. Phys. Lett. 111, 092107 (2017).
  12. N. T. Hung*, A. R. T. Nugraha and R. Saito, Charge-induced electrochemical actuation of armchair carbon nanotube bundles, Carbon 118, 278-284 (2017).
  13. N. T. Hung*, E. H. Hasdeo, A. R. T. Nugraha, M. S. Dresselhaus and R. Saito, Quantum effects in the thermoelectric power factor of low-dimensional semiconductors, Phys. Rev. Lett. 117, 036602 (2016).

    Press release: “Theory of thermoelectric properties updated after 23 years” on Aug. 23, 2016 by Tohoku Univeristy. This paper was highlighted in the newsletter: “IoT devices could tap ambient heat for power - Triangular quantum wells quadruple the performance of thermoelectric materials” on Jan. 19, 2024, by IEEE Spectrum.

  14. N. T. Hung*, D. V. Truong, V. V. Thanh and R. Saito, Intrinsic strength and failure behaviours of ultra-small single-walled carbon nanotubes, Comput. Mater. Sci. 114, 167-171 (2016).
  15. N. T. Hung*, A. R. T. Nugraha*, E. H. Hasdeo, M. S. Dresselhaus and R. Saito, Diameter dependence of thermopower of semiconducting carbon nanotubes, Phys. Rev. B 92, 165426 (2015).

    This paper was highlighted in the newsletter: “Thermoelectrics: Carbon nanotubes get high” on Apr. 04, 2016, by Nature Energy.

  16. N. T. Hung and D. V. Truong*, Ab initio study of the structural transformations and pseudoelasticity in Cu nanowires, Surf. Sci. 641, 1-5 (2015).
  17. D. V. Truong*, N. T. Hung, T. Shimada and T. Kitamura, Ab initio study of shear strain effects on ferroelectricity at PbTiO3 thin films, Surf. Sci. 606, 1331-1339 (2012).