Publication Highlights

Quantum defects

20. Coherent control of a nuclear spin via interactions with a rare-earth ion in the solid-state  M. T. Uysal, M. Raha, S. Chen, C. M. Phenicie, S. Ourari, M. Wang, C. G. Van de Walle, V. V. Dobrovitski, and J. D. Thompson,  PRX Quantum, 4, 010323 (2023).

Doping and growth of semiconductors for (opto)electronics

19. Surface reconstructions on bare and hydrogenated β-Ga2O3 surfaces: Implications for growth 

M. Wang, S. Mu, and C. G. Van de Walle, Phys. Rev. Materials, 7, 064603 (2023).


18. First-Principles Study of Twin Boundaries and Stacking Faults in β-Ga2O3 

M. Wang, S. Mu, J. S. Speck, and C. G. Van de Walle, Adv. Mater. Interfaces, 2300318 (2023).


17.  Role of carbon and hydrogen in limiting n-type doping of monoclinic (AlxGa1−x)2O3 

S. Mu, M. Wang,  J. B. Varley, J. L. Lyons, D. Wickramaratne, and C. G. Van de Walle, arxiv.org/pdf/2111.07194.pdf


16. Incorporation of Si and Sn donors in β-Ga2O3 through surface reconstructions

M. Wang, S. Mu, and C. G. Van de Walle, J. Appl. Phys., 130, 185703 (2021). (Editor’s pick)


15. Adsorption and Diffusion of Aluminum on β-Ga2O3 (010) Surfaces

M. Wang, S. Mu, and C. G. Van de Walle, ACS Appl. Mater. Interfaces, 13, 10650 (2021).


14. Atomic scale investigation of aluminum incorporation, defects, and phase stability in β-(AlxGa1−x)2O3 films

J. M. Johnson, H.-L. Huang, M. Wang, S. Mu, J. B. Varley, A. F. M. A. U. Bhuiyan, Z. Feng, N. K. Kalarickal, S. Rajan, H. Zhao, C. G. Van de Walle, and J. Hwang, APL Mater. 9, 051103 (2021). (Featured article)


13. First-principles surface energies for monoclinic Ga2O3 and Al2O3 and consequences for cracking of (AlxGa1− x) 2O3.

S. Mu, M. Wang, H. Peelaers, and C. G. Van de Walle, APL Materials 8, 091105, (2020).


12. Role of Ga and In adatoms in the epitaxial growth of β-Ga2O3

M. Wang, S. Mu, and C. G. Van de Walle, Phys. Rev. B, 102, 035303 (2020).


Interface confinements at silica/metal heterostructures


11. Water Formation Reaction under Interfacial Confinement: Al0.25Si0.75O2 on O-Ru(0001)

J Cored, M Wang, N Akter, Z Darbari, Y Xu, B Karagoz, I Waluyo, A Hunt, D Stacchoila, AR Head, P Concepcion, D Lu, and JA Boscoboinik, Nanomaterials, 12, 183 (2022).


10. Exfoliating silica bilayers via intercalation at the silica/transition metal interface

M Wang, JA Boscoboinik, and D Lu, Nanotechnology, 33, 135702 (2022).


9. Mechanism of the accelerated water formation reaction under interfacial confinement

M Wang, C Zhou, N Akter, WT Tysoe, JA Boscoboinik, D Lu,  ACS Catal., 10, 6119, (2020).


8. Ionization-facilitated formation of two-dimensional (alumino)silicate– noble gas clathrate compounds

J. Q. Zhong‡, M. Wang‡, N. Akter, J. Kestell, T. Niu, A. M. Boscoboinik, T. J. Kim, D. Stacchiola, Q. Wu, D. Lu, J. A. Boscoboinik, Adv. Funct. Mater, 29, 1806583, (2019).


7. Room Temperature in vacuo Chemisorption of Xenon Atoms on Ru(0001) under Interface Confinement

J. Q. Zhong, M. Wang, N. Akter, D. Stacchiola, D. Lu, J. A. Boscoboinik, J. Phys. Chem. C, 23, 13578, (2019).


6. Stabilization of Oxidized Copper Nanoclusters in Confined Spaces

N. Akter, M. Wang, J. Q. Zhong, Z. Liu, T. Kim, D. Lu, J. A. Boscoboinik, D. Stacchiola, Top. Catal., 61, 419 (2018).


5. Immobilization of single Ar atoms in two-dimensional zeolite nano-cages

J. Q. Zhong, M. Wang, N. Akter, J. Kestell, I. Waluyo, A. M. Boscoboinik, T. Kim, D. Stacchiola, D. Lu, J. A. Boscoboinik,  Nat. Commun., 8, 16118 (2017).


Electronic properties and characterization of silica/metal heterostructures


4. First-principles study of interface structures and charge rearrangement at the aluminosilicate/Ru(0001) heterojunction

M. Wang, J. Q. Zhong, D. Stacchiola, J. A. Boscoboinik, D. Lu, J. Phys. Chem. C, 123, 7731, (2018).


3. Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles

M. Wang, J. Q. Zhong, J. Kestell, I. Waluyo, D. Stacchiola, D. Lu, J. A. Boscoboinik, Top. Catal., 60, 481 (2017).


First-principles computation of x-ray spectra

2. Nonresonant valence-to-core x-ray emission spectroscopy of niobium


B. Ravel, A. J. Kropf, D. Yang, M. Wang, M. Topsakal, D. Lu, M. C. Stennett, N. C. Hyatt, Phys. Rev. B, 97, 125139 (2018).

1. Synchrotron-based ambient pressure X-ray photoelectron spectroscopy of hydrogen and helium

J. Q. Zhong, M. Wang, W. H. Hoffmann, M. A. van Spronsen, D. Lu, J. A. Boscoboinik, Appl. Phys. Lett., 112, 091602 (2018).