Recent Publications

2025

Kaewmeechai, C., Strand, J. and Shluger, A.L., 2025. Structure and Migration Mechanisms of Oxygen Interstitial Defects in β‐Ga2O3. physica status solidi (b), p.2400652.

Milton, K.L., Hargreaves, L. and Shluger, A., 2025. Structure and Dynamics of Water Confined at the SiO2/WS2 Interface. The Journal of Physical Chemistry C, 129(8), pp.4261-4271.

Milton K.L., Shluger A.L., 2025. Impact of confined water on the electronic structure of the SiO2 and WS2 interface. ACS Applied Materials & Interfaces, 17(8):12841-51.

Loh, L., Ning, S., Kieczka, D., Chen, Y., Yang, J., Wang, Z., Pennycook, S.J., Eda, G., Shluger, A.L. and Bosman, M., 2025. Electron ptychography for atom-by-atom quantification of 1D defect complexes in monolayer MoS2. ACS nano, 19(6), pp.6195-6208.

Cobos Freire, T., Strand, J. and Shluger, A.L., 2025. Reactions of Hydrogen-Passivated Silicon Vacancies in α-Quartz with Electron Holes and Hydrogen. Nanomaterials, 15(2), p.142.

Kaewmeechai, C., Strand, J. and Shluger, A., 2025. Electronic structure and properties of trapped holes in crystalline and amorphous Ga 2 O 3. Physical Review B, 111(3), p.035203.

Kieczka, D., Bussolotti, F., Maddumapatabandi, T.D., Bosman, M., Shluger, A., Regoutz, A. and Goh, K.E.J., 2025. Unveiling surface dynamics: in situ oxidation of defective WS 2. Nanoscale, 17(16), pp.10082-10094.

2024

Padovani, A., La Torraca, P., Strand, J., Larcher, L. and Shluger, A.L., 2024. Dielectric breakdown of oxide films in electronic devices. Nature Reviews Materials, 9(9), pp.607-627.

Kaewmeechai, C., Strand, J. and Shluger, A., 2024. Role of local structure in the optical and electronic properties of oxygen vacancies in different crystal phases of Ga 2 O 3. Physical Review Materials, 8(9), p.094603.

Smith, N., Berens, J., Pobegen, G., Grasser, T. and Shluger, A., 2024. Al–O–Al defect complexes as possible candidates for channel electron mobility reducing trapping centers in 4H-SiC metal–oxide–semiconductor field-effect transistors. Journal of Applied Physics, 136(8).

Izmailov, R., Strand, J., Ronchi, N., Shluger, A. and Afanas' ev, V., 2024. Electron emission from deep traps in HfO 2 under thermal and optical excitation. Physical Review B, 109(13), p.134109.

Fotopoulos, V., O’Hern, C.S., Shattuck, M.D. and Shluger, A.L., 2024. Modeling the Effects of Varying the Ti Concentration on the Mechanical Properties of Cu–Ti Alloys. ACS Omega, 9(9), pp.10286-10298.

Fotopoulos, V., Strand, J., Petersmann, M. and Shluger, A.L., 2024, February. First principles study on the segregation of metallic solutes and non-metallic impurities in Cu grain boundary. In TMS Annual Meeting & Exhibition (pp. 989-999). Cham: Springer Nature Switzerland.

Fotopoulos, V. and Shluger, A.L., 2024. Simulation of mechanical effects of hydrogen in bicrystalline Cu using DFT and bond order potentials. Procedia Structural Integrity, 5, 356-365.

Strand, J. and Shluger, A.L., 2024. On the structure of oxygen deficient amorphous oxide films. Advanced Science, 11(8), p.2306243.

2023

Strand, J. and Shluger, A.L., 2023. On the Structure of Oxygen Deficient Amorphous Oxide Films. Advanced Science, p.2306243.

La Torraca, P., Padovani, A., Strand, J., Shluger, A.L. and Larcher, L., 2023. The Role of Carrier Injection in the Breakdown Mechanism of Amorphous Al 2 O 3 Layers. IEEE Electron Device Letters.

Bersuker, G., Farmer, J., Veksler, D., El-Sayed, A.M., Durrant, T., Gao, D.Z. and Shluger, A.L., 2023, October. Materials-to-applications evaluation framework: assessing memristor technologies for neural network implementations. In 2023 IEEE Nanotechnology Materials and Devices Conference (NMDC) (pp. 1-5). IEEE.

Smith, N., Weger, M., Pobegen, G. and Shluger, A.L., 2023, July. P-Type Impurities in 4H-SiC Calculated Using Density Functional Theory. In Defect and Diffusion Forum (Vol. 426, pp. 35-42). Trans Tech Publications Ltd.

Fotopoulos, V., Mora-Fonz, D., Kleinbichler, M., Bodlos, R., Kozeschnik, E., Romaner, L., Shluger, A.L., 2023. Structure and Migration Mechanisms of Small Vacancy Clusters in Cu: A Combined EAM and DFT Study. Nanomaterials, 13(9), p.1464.

Kieczka, D., Durrant, T., Milton, K., Goh, K.E.J., Bosman, M. and Shluger, A.L., 2023. Defects in WS2 monolayer calculated with a nonlocal functional: any difference from GGA?. Electronic Structure, 5(2), p.024001.

Milton K.L., Durrant T.R., Cobos Freire T., Shluger A.L., 2023. Difference in Structure and Electronic Properties of Oxygen Vacancies in α-Quartz and α-Cristobalite Phases of SiO2. Materials, 16(4):1382.

Fotopoulos, V., Grau-Crespo, R., Shluger, A.L., 2023. Thermodynamic analysis of the interaction between metal vacancies and hydrogen in bulk Cu. Physical Chemistry Chemical Physics. 25, 9168-9175.

Fotopoulos, V., O’Hern C.S., Shluger A.L., 2023. Molecular Dynamics Simulations of the Thermal Evolution of Voids in Cu Bulk and Grain Boundaries. In TMS 2023 152nd Annual Meeting & Exhibition Supplemental Proceedings, (pp. 1001-1010). Cham: Springer Nature Switzerland.

2022

Berens, J., Mistry, M.V., Waldhör, D., Shluger, A., Pobegen, G. and Grasser, T., 2022. Origin of trap assisted tunnelling in ammonia annealed SiC trench MOSFETs. Microelectronics Reliability, 139, p.114789.

Kiyohara, S., Mora-Fonz, D., Shluger, A., Kumagai, Y. and Oba, F., 2022. Unique Atomic and Electronic Structures of Oxygen Vacancies in Amorphous SnO2 from First Principles and Informatics. The Journal of Physical Chemistry C.

Tov, I.S., Mukherjee, A., Hayon, J., Hargreaves, L., Shluger, A. and Rosenwaks, Y., 2022, August. Hydrogen Induced Dipole Layer in Pd-SiO 2 Based Gas Sensors. In 2022 IEEE Sensors Applications Symposium (SAS) (pp. 1-6). IEEE.

Durrant, T.R., El-Sayed, A.M., Gao, D.Z., Rueckes, T., Bersuker, G. and Shluger, A.L., 2022. Atomistic Modeling of the Electrical Conductivity of Single‐Walled Carbon Nanotube Junctions. physica status solidi (RRL)–Rapid Research Letters, 16(8), p.2200118.

Strand, J., La Torraca, P., Padovani, A., Larcher, L. and Shluger, A.L., 2022. Dielectric breakdown in HfO2 dielectrics: Using multiscale modeling to identify the critical physical processes involved in oxide degradation. Journal of Applied Physics, 131(23), p.234501.

Pešić, M., Padovani, A., Rollo, T., Beltrando, B., Strand, J., Agrawal, P., Shluger, A. and Larcher, L., 2022, May. Variability and disturb sources in ferroelectric 3D NANDs and comparison to Charge-Trap equivalents. In 2022 IEEE International Memory Workshop (IMW) (pp. 1-4). IEEE.

Farmer, J., Veksler, D., Tang, E., Bersuker, G., Gao, D.Z., El-Sayed, A.M., Durrant, T., Shluger, A., Rueckes, T., Cleveland, L. and Luan, H., 2022, March. Combining measurements and modeling/simulations analysis to assess carbon nanotube memory cell characteristics. In 2022 IEEE International Reliability Physics Symposium (IRPS) (pp. P36-1). IEEE.

Bodlos, R., Fotopoulos, V., Spitaler, J., Shluger, A.L. and Romaner, L., 2022. Energies and structures of Cu/Nb and Cu/W interfaces from density functional theory and semi-empirical calculations. Materialia, 21, p.101362.

Kenyon, A.J., Mehonic, A., Ng, W., Zhao, L., Cox, H., Buckwell, M., Patel, K., Knights, A.P., Mannion, D.J. and Shluger, A.L., 2022, June. Defining the performance of SiO x ReRAM by engineering oxide microstructure. In 2022 11th International Conference on Modern Circuits and Systems Technologies (MOCAST) (pp. 1-4). IEEE.

Yuan, S., Kantorovich, L., Shluger, A.L. and Bevan, K.H., 2022. Atomistic insight into the formation dynamics of charged point defects: A classical molecular dynamics study of F+-centers in NaCl. Physical Review Materials, 6(1), p.015404.

2021

Patel, K., Cottom, J., Mehonic, A., Ng, W.H., Kenyon, A.J., Bosman, M. and Shluger, A.L., 2021. The nature of column boundaries in micro-structured silicon oxide nanolayers. APL Materials, 9(12), p.121107.

Mukherjee, A., Gnaim, M., Tov, I.S., Hargreaves, L., Hayon, J., Shluger, A. and Rosenwaks, Y., 2021. Ultrasensitive hydrogen detection by electrostatically formed silicon nanowire decorated by palladium nanoparticles. Sensors and Actuators B: Chemical, 346, p.130509.

Wentink, M., Gaberle, J., Aghajanian, M., Mostofi, A.A., Curson, N.J., Lischner, J., Schofield, S.R., Shluger, A.L. and Kenyon, A.J., 2021. Substitutional tin acceptor states in black phosphorus. The Journal of Physical Chemistry C, 125(41), pp.22883-22889.

Nadeem, I.M., Hargreaves, L., Harrison, G.T., Idriss, H., Shluger, A.L. and Thornton, G., 2021. Carboxylate Adsorption on Rutile TiO2 (100): Role of Coulomb Repulsion, Relaxation, and Steric Hindrance. The Journal of Physical Chemistry C.

Izmailov, R.A., Strand, J.W., Larcher, L., O'Sullivan, B.J., Shluger, A.L. and Afanas' ev, V.V., 2021. Electron trapping in ferroelectric HfO 2. Physical Review Materials, 5(3), p.034415.

Farmer, J., Whitehead, W., Hall, A., Veksler, D., Bersuker, G., Gao, D., El-Sayed, A.M., Durrant, T., Shluger, A., Rueckes, T. and Cleveland, L., 2021, March. Mitigating switching variability in carbon nanotube memristors. In 2021 IEEE International Reliability Physics Symposium (IRPS) (pp. 1-4). IEEE.

Pešić, M., Beltrando, B., Padovani, A., Gangopadhyay, S., Kaliappan, M., Haverty, M., Villena, M.A., Piccinini, E., Bertocchi, M., Chiang, T. and Larcher, L., 2021, March. Variability sources and reliability of 3D—FeFETs. In 2021 IEEE International Reliability Physics Symposium (IRPS) (pp. 1-7). IEEE.

Mistry, M.V., Cottom, J., Patel, K., Shluger, A.L., Sosso, G.C. and Pobegen, G., 2021. Modelling the interactions and diffusion of NO in amorphous SiO2. Modelling and Simulation in Materials Science and Engineering, 29(3), p.035008.

Hao, X., Yoko, A., Inoue, K., Xu, Y., Saito, M., Chen, C., Seong, G., Tomai, T., Takami, S., Shluger, A.L. and Xu, B., 2021. Atomistic origin of high-concentration Ce3+ in {100}-faceted Cr-substituted CeO2 nanocrystals. Acta Materialia, 203, p.116473.

2020

Ohashi, N., Mora-Fonz, D., Otani, S., Ohgaki, T., Miyakawa, M. and Shluger, A., 2020. Inverse Perovskite Oxysilicides and Oxygermanides as Candidates for Nontoxic Infrared Semiconductor and Their Chemical Bonding Nature. Inorganic Chemistry, 59(24), pp.18305-18313.

Wing, D., Strand, J., Durrant, T., Shluger, A.L. and Kronik, L., 2020. Role of long-range exact exchange in polaron charge transition levels: The case of MgO. Physical Review Materials, 4(8), p.083808.

Mora-Fonz, D., Kaviani, M. and Shluger, A.L., 2020. Disorder-induced electron and hole trapping in amorphous TiO 2. Physical Review B, 102(5), p.054205.

Strand, J.W., Cottom, J., Larcher, L. and Shluger, A.L., 2020. Effect of electric field on defect generation and migration in HfO 2. Physical Review B, 102(1), p.014106.

Van Der Giessen, E., Schultz, P.A., Bertin, N., Bulatov, V.V., Cai, W., Csányi, G., Foiles, S.M., Geers, M.G., González, C., Hütter, M. and Kim, W.K., 2020. Roadmap on multiscale materials modeling. Modelling and Simulation in Materials Science and Engineering, 28(4), p.043001.

Mora-Fonz, D., Schön, J.C., Prehl, J., Woodley, S.M., Catlow, C.R.A., Shluger, A.L. and Sokol, A.A., 2020. Real and virtual polymorphism of titanium selenide with robust interatomic potentials. Journal of Materials Chemistry A, 8(28), pp.14054-14061.

Shluger, A., 2020. Defects in oxides in electronic devices. Handbook of Materials Modeling: Applications: Current and Emerging Materials, pp.1013-1034.

Mora‐Fonz, D. and Shluger, A.L., 2020. Modeling of intrinsic electron and hole trapping in crystalline and amorphous ZnO. Advanced Electronic Materials, 6(1), p.1900760.