Materials Simulation and Condensed Matter Theory

                               University of Tulsa

 

Sanwu Wang, Ph.D. 
Assistant Professor
 
Department of Physics & Engineering Physics
University of Tulsa
Tulsa, OK 74104
USA 
  
Tel: (918) 631-3022
Fax: (918) 631-2995
Email: sanwu-wang@utulsa.edu

 

 

 

 

 

 

 

 

 

 

 

 

 

Presentations at the 2008 APS March Meeting. Click here for details.

 

 

 

Graduate Research Assistantship available. Click here for details.

 

 

 

Graduate Teaching Assistantships available. Click here for details.

 

 

 

RESEARCH INTERESTS

  • Materials Science
  • Nanoscience and Nanotechnology
  • Condensed Matter Theory
  • First-Principles Quantum-Mechanical Computations
  • Atomic-Scale Dynamics Simulations

Current interests: Development and application of theoretical models and computational methods to study the electronic, structural, mechanical, and dynamical properties of materials. The objective is to understand and predict the microscopic and macroscopic behaviors of real and designed materials on the basis of first-principles quantum theory and molecular dynamics simulations. The systems under investigation include

1.       superhard nanocomposite thin-film materials.

2.       semiconductor nanostructures for next-generation devices in electronics, photonics and optoelectronics.

3.       SiC-based metal-oxide-semiconductor (MOS) structure for applications in high-power, high-temperature electronic devices.

4.       porous catalytic materials for applications in chemical engineering.

5.       catalytic chemical reactions in solid oxide fuel cells.

ASSOCIATES AND RESEARCH STUDENTS

  • H.L. Dang (postdoctoral research associate).
  • R. Gudipati (Graduate student).
  • Y. Li (Graduate student).
  • Y.D. Liu (Graduate student).
  • F.O. Roberts (undergraduate student, 2007-2008).
  • T.J. Bostelmann (undergraduate student, summer research, 2007).
  • A.S. Rao (MS, graduated in 2008).

SELECTED AWARDS

  • Ralph E. Powe Junior Faculty Enhancement Award, awarded by Oak Ridge Associated Universities (ORAU), 2008.
  • Overseas Postgraduate Research Scholarship, awarded by Department of Education, Training and Youth Affairs, The Australian Commonwealth Government. 1995-1998.
  • University of Newcastle Postgraduate Research Scholarship, awarded by University of Newcastle. 1995-1998.

TEACHING

PUBLICATIONS (Since 1997)

36. J. Rozen, S. Dhar, S.K. Dixit, V.V. Afanas'ev, F.O. Roberts, H.L. Dang, Sanwu Wang, S.T. Pantelides, J.R. Williams, L.C. Feldman, Increase in oxide hole trap density associated with nitrogen incorporation at the SiO2/SiC interface, to appear in J. Appl. Phys. 103, (2008).

  1. J. Rozen, S. Dhar, S.T. Pantelides, L.C. Feldman, Sanwu Wang, J.R. Williams, V.V. Afanas'ev, Suppression of interface state generation upon electron injection in nitrided oxides grown on 4H-SiC, Appl. Phys. Lett. 91, 153503 (2007) (selected also in the October 22, 2007 issue of Virtual Journal of Nanoscale Science & Technology).
  1. Sanwu Wang, R. Gudipati, A.S. Rao, T.J. Bostelmann, Y.G. Shen, First-principles calculations for the elastic properties of nanostructured superhard TiN/SixNy superlattices, Appl. Phys. Lett. 91, 081916 (2007).
  1. A. Borisevich, Sanwu Wang, S.N. Rashkeev, M.Glazoff, S.J. Pennycook, S.T. Pantelides, Dual nanoparticle/substrate control of catalytic dehydrogenation, Adv. Mater. 19, 2129 (2007).
  1. H.F. Ma, Z.H. Qin, M.C. Xu, D.X. Shi, H.-J. Gao, Sanwu Wang, S.T. Pantelides, Formation and evolution of a self-organized hierarchy of Ge nanostructures on Si(111)-(7x7):  STM observations and first-principles calculations, Phys. Rev. B 75, 165403 (2007).
  1. Sanwu Wang, S. Dhar, S.-R. Wang, A. Franceschetti, A.C. Ahyi, J.R. Williams, L.C. Feldman, S.T. Pantelides, Bonding at the SiC-SiO2  interface and the effects of nitrogen and hydrogen, Phys. Rev. Lett. 98, 026101 (2007).  (Editor’s suggestion as a particular paper for readers in order to promote reading across fields).
  1. Z.H. Qin, D.X. Shi, H.F. Ma, H.-J. Gao, A.S. Rao, Sanwu Wang, S.T. Pantelides, STM observation and first-principles determination of Ge nanoscale structures on Si(111), Phys. Rev. B 75, 085313 (2007) (selected also in the February 26, 2007 issue of Virtual Journal of Nanoscale Science & Technology).
  1. D.M. Fleetwood, M.P. Rodgers, L. Tsetseris, X.J. Zhou, I. Batyrev, S. Wang, R.D. Schrimpf, S.T. Pantelides, Effects of device aging on microelectronics: radiation response and reliability, Microelectron. Reliab. 47, 1075 (2007).
  1. L. Tsetseris, Sanwu Wang, S.T. Pantelides, Thermal donor formation processes in silicon and the catalytic role of hydrogen, Appl. Phys. Lett. 88, 051916 (2006).
  1. S.K. Dixit, S. Dhar, J. Rozen, Sanwu Wang, R.D. Schrimpf, D.M. Fleetwood,S.T. Pantelides, J.R. Williams, L.C. Feldman, Total dose radiation response of nitrided and non-nitrided SiO2/4H-SiC MOS capacitors, IEEE Trans. Nucl. Sci. 53, 3687 (2006).
  1. S.T. Pantelides, Sanwu Wang, A. Franceschetti, R. Buczko, M. Di Ventra, S.N. Rashkeev, L. Tsetseris, M.H. Evans, I.G. Batyrev, L.C. Feldman, S. Dhar, K. McDonald, R.A. Weller, R.D. Schrimpf, D.M. Fleetwood, X.J. Zhou, J.R. Williams, C.C. Tin, G.Y. Chung, T. Isaacs-Smith, S.R. Wang, S.J. Pennycook, G. Duscher, K. Van Benthem, L.M. Porter, Si/SiO2 and SiC/SiO2 Interfaces for MOSFETs – Challenges and Advances, Mater. Sci. Forum 527-529, 935 (2006).
  1. Y.L. Wang, H.-J. Gao, H.M. Guo, Sanwu Wang, S.T. Pantelides, Bonding configurations and collective patterns of Ge atoms adsorbed on Si(111)-7x 7, Phys. Rev. Lett. 94, 106101 (2005).
  1. M.P. Rodgers, D.M. Fleetwood, R.D. Schrimpf, I.G. Batyrev, S. Wang, S.T. Pantelides, The effects of aging on MOS irradiation and annealing response, IEEE Trans. Nucl. Sci.  52, 2642 (2005).
  1. Sanwu Wang, Yanzhao Cao, P.A. Rikvold, First-principles calculations for the adsorption of water molecules on the Cu(100) surface, Phys. Rev. B 70, 205410 (2004). Erratum: Phys. Rev. B 73, 089901(E) (2006).
  1. Sanwu Wang, S.J. Mitchell, P.A. Rikvold, Ab initio Monte Carlo simulations for nanoscopic lithium systems at different temperatures, Comput. Mat. Sci. 29, 145 (2004).
  1. Sanwu Wang, A. Borisevich, S.N. Rashkeev, K. Sohlberg, M.V. Glazoff, S.J. Pennycook, S.T. Pantelides, Dopants absorbed as single atoms prevent degradation of catalysts, Nature Materials 3, 143 (2004). Erratum: Nature Materials 3, 274 (2004).
  1. S.J. Mitchell, Sanwu Wang, P.A. Rikvold, G. Brown, First-principles parameter estimation for dynamical Monte Carlo of a lattice-gas model, In Computer Simulation Studies in Condensed Matter Physics XIV, edited by D.P. Landau, S.P. Lewis, and H.B. Schüttler, (Springer, Berlin, 2002).
  1. S.J. Mitchell, Sanwu Wang, P.A. Rikvold, Halide adsorption on single-crystal silver substrates: dynamical simulations and ab initio density functional theory, Faraday Discuss., 121, 53 (2002).
  1. Sanwu Wang, P.A. Rikvold, Ab initio calculations for bromine adlayers on the Ag(100) and Au(100) surfaces: the c(2x 2) structure, Phys. Rev. B 65, 155406 (2002).
  1. S.T. Pantelides, R. Buczko, M. Di Ventra, S. Wang, S.-G. Kim, S.J. Pennycook, G. Duscher, L.C. Feldman, K. McDonald, R.K. Chanana, R.A. Weller, J.R. Williams, G.Y. Chung, C.C. Tin, T. Isaaxs-Smith, Bonding, defects, and defect dynamics in the SiC-SiO2 system, in “Silicon Carbide – Materials, Processing and Devices”, (Mat. Res. Soc. Symp. Proc. Vol. 640), edited by A.K. Agarwal, J.A. Cooper, Jr., E. Janzen, M. Skowronski (Materials Research Society, Warrendale, Pennsylvania, 2001).
  1. Sanwu Wang, M.W. Radny, P.V. Smith, First-principles electronic structure studies for the cluster modeled Si(111) chemisorption system, J. Chem. Phys. 114, 436 (2001).
  1. Sanwu Wang, M. Di Ventra, S.-G. Kim, S.T. Pantelides, Atomic-scale dynamics of the formation and dissolution of carbon clusters in SiO2, Phys. Rev. Lett. 86, 5946 (2001).
  1. Sanwu Wang, Generalization of the Thomas-Reiche-Kuhn and the Bethe sum rules, Phys. Rev. A 60, 262 (1999).
  1. Sanwu Wang, M.W. Radny, P.V. Smith, Different mechanisms for stability of Al and B adatoms on the Si(111)-sqrt{3}x sqrt{3}R30° surface, Phys. Rev. B 59, 1594 (1999).
  1. Sanwu Wang, M.W. Radny, P.V. Smith, Hydrogen chemisorption on the Si(111)-sqrt{3}x sqrt{3}R30°-Al, -Ga, -B surfaces: an ab initio HF/DFT molecular orbital modelling using atomic clusters, Comput. Mat. Sci. 10, 99 (1998).
  1. Sanwu Wang, M.W. Radny, P.V. Smith, Ab initio HF/DFT studies of the chemisorption of hydrogen on the cluster simulated Si(111)-sqrt{3}x sqrt{3}R30°-Al, and -Ga surfaces, Surf. Sci. 396, 40 (1998).
  1. Sanwu Wang, M.W. Radny, P.V. Smith, Ab initio cluster calculations of the chemisorption of hydrogen on the Si(111)-sqrt{3}x sqrt{3}R30°-B surface, Surf. Sci. 394, 235 (1997).
  1. Sanwu Wang, M.W. Radny, P.V. Smith, Boron, hydrogen and silicon adatoms on the Si(111) surface: an ab initio Hartree-Fock/density functional cluster study, J. Phys.: Condens. Matter 9, 4535 (1997).
  1. Sanwu Wang, M.W. Radny, P.V. Smith, Segregation of boron on the cluster modeled Si(111)-sqrt{3}x sqrt{3}R30°-B hydrogenated surface, Phys. Rev. B 56, 3575 (1997).

     



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