Prof. Xihong Peng's Computational Group
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Conference Presentations (*presenter, advised student, †advised visiting scholar)


  1. X.-H. Peng*, A. Dopilka, C. K. Chan, "Lithiation of Si/Ge clathrates as anodes in Li-ion batteries", The 10th International Symposium on Clusters and Nano-Structures (ISCAN), Richmond, VA (poster presentation, Nov. 6th, 2019).

  2. [Invited speech] X.-H. Peng*, A. Dopilka, C. K. Chan, "Computational study of lithiation of Ba-doped Type I Si/Ge clathrates", the 2019 Collaborative Conference on Materials Research (CCMR), Seoul, South Korea, June 03-07, 2019 (oral presentation, Jun. 6th, 2019).

  3. [Invited speech] X.-H. Peng*, A. Dopilka, C. K. Chan, "Computational study of lithiation of Si/Ge clathrates, towards application in high energy density Li-ion batteries", the 4th International Conference on Energy Materials and Application, Beijing, China, May 11-13, 2019 (oral presentation, May 13th, 2019).

  4. G. Yang†, E. Garrison, T. Ma, X.-H. Peng*, "Size and Strain Effects on Mechanical and Electronic Properties of 2D Green Phosphorene Monolayer and Nanoribbons", Materials Research Society, 2019 Spring meeting & exhibit, Phoenix, AZ (oral presentation, Apr. 24th, 2019).

  5. A. Dopilka*, R. Zhao, J. Weller, S. Bobev, X.-H. Peng, C. K. Chan, "Intermetallic clathrates as insertion anodes for Li-ion batteries", Materials Research Society, 2019 Spring meeting & exhibit, Phoenix, AZ (oral presentation, Apr. 24th, 2019).

  6. X.-H. Peng*, A. Dopilka, Q. Wei†, C. K. Chan, "Computational Study of Lithiation of Ba-Doped Type I Si/Ge Clathrates", Materials Research Society, 2019 Spring meeting & exhibit, Phoenix, AZ (oral presentation, Apr. 24th, 2019).

  7. G. Yang†, T. Ma, X.-H. Peng*, "Mechanical and electronic properties of 2D green phosphorene, a first-principles study", American Physical Society, 2019 March meeting, Boston, MA (poster presentation, Mar. 7th, 2019). [abstract]

  8. X.-H. Peng*, A. Dopilka, Q. Wei†, C. K. Chan,"First-Principles Study of Lithiation of Type I Ba-Doped Silicon and Germanium Clathrates", American Physical Society, 2019 March meeting, Boston, MA (oral presentation, Mar. 4th, 2019). [abstract]

  9. X.-H. Peng*, Q. Wei†, A. Copple,"Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene", American Physical Society, 2016 March meeting, Baltimore, MD (poster presentation, Mar. 15th, 2016). [abstract]

  10. X.-H. Peng*, Q. Wei†, "Chemical scissors cut phosphorene and their novel electronic properties", American Physical Society, 2015 March meeting, San Antonio, TX (oral presentation, Mar. 3rd, 2015). [abstract]

  11. X.-H. Peng*, A. Copple, Q. Wei†, "Size and strain dependence of electronic properties in ultrathin ZnO nanowires", American Physical Society, 2014 March meeting, Denver, CO (oral presentation, Mar. 3rd, 2014). [abstract]

  12. X.-H. Peng*, A. Copple, N. Ralston, "Strain manipulated direct-indirect band gap transition in GaAs nanowires", American Physical Society, 2013 March meeting, Baltimore, MD (oral presentation, Mar. 18th, 2013). [abstract]

  13. A. Copple*, N. Ralston, X.-H. Peng, "Engineering direct-indirect band gap transition in wurtzite GaAs nanowires through size and uniaxial strain", American Physical Society, 2012 4-Corners-Section meeting, Socorro, NM (Oral presentation, Oct. 2012). [abstract]

  14. S. Caudle*, Meng Tao, X.-H. Peng, "First principles study of transition metal (TM=Pb, Cu) oxides/sulfides", American Physical Society, 2012 4-Corners-Section meeting, Socorro, NM (Oral presentation, Oct. 2012). [abstract]

  15. X.-H. Peng*, F. Tang, S. Velasquez, and A. Copple, "Engineering electronic properties of armchair graphene nanoribbons using strain and functional species", American Physical Society, 2012 March meeting, Boston, MA (oral presentation, Feb. 29, 2012). [abstract]

  16. X.-H. Peng*, F. Tang, P. Logan, "Electronic properties of strained Si/Ge core-shell nanowires", International Symposium on Clusters and Nano-Structures (ISCAN), Richmond, VA (poster presentation, Nov. 7, 2011). [abstract]

  17. A. Copple*, X.-H. Peng, "Tunable electronic properties of armchair graphene nanoribbons from first-principles calculations", American Physical Society, 2011 4-Corners-Section meeting, Tucson, AZ (Poster presentation, Oct. 2011). [abstract]

  18. A. Copple, N. Ralston*, P. Nguyen, X.-H. Peng, "Ab initio study of wurtzite InAs and GaAs nanowires", American Physical Society, 2011 4-Corners-Section meeting, Tucson, AZ (Poster presentation, Oct. 2011). [abstract]

  19. K. Ashe*, X.-H. Peng, "Strain-modulated Fermi velocity of charge carriers in 2D graphene: A first principles study", American Physical Society, 2011 4-Corners-Section meeting, Tucson, AZ (Poster presentation, Oct. 2011). [abstract]

  20. X.-H. Peng*, P. Logan, "First principles study of Si/Ge core-shell nanowires along [110] direction", American Physical Society, 2011 March meeting, Dallas, TX (oral presentation, Mar. 2011). [abstract]

  21. P. Logan*, X.-H. Peng, "Electronic properties of strained Si [111] nanowires", American Physical Society, 2010 March meeting, Portland, OR (poster presentation, Mar. 2010). [abstract]

  22. X.-H. Peng, F. Tang, P. Logan*, "First principles study of size and strain effects on the structural and electronic properties in Si/Ge core-shell nanowires", American Physical Society, 2009 4-Corners-Section meeting, Golden, CO (poster presentation, Oct. 2009, received a "best paper award"). [abstract]

  23. S. Velasquez*, P. Logan, X.-H. Peng, "Strain and edge passivation induced band gap modulation and effective mass tuning in armchair graphene nanoribbons", American Physical Society, 2009 4-Corners-Section meeting, Golden, CO (poster presentation, Oct. 2009). [abstract]

  24. P. Logan, X.-H. Peng*, "The effects of strain and quantum confinement on the electronic properties of germanium nanowires", American Physical Society, 2009 March meeting, Pittsburgh, PA (oral presentation, Mar. 2009). [abstract]

  25. X.-H. Peng*, J. Anderson, G. Tepper, S. Bandyopadhyay, S. Nayak, "Quantum confined Stark effect in organic fluorophores", American Physical Society, 2008 March meeting, New Orleans, LA (oral presentation, Mar. 2008). [abstract]

  26. X.-H. Peng*, S. K. Kumar, S. K. Nayak, "First principles study of strain effects on the electronic properties in silicon nanowires", American Physical Society, 2007 March meeting, Denver, CO (oral presentation, Mar. 2007). [abstract]

  27. Y. Zhang*, X.-H. Peng, Y. Chen, S. K. Nayak, X. -C. Zhang, "First principles simulations of THz spectra of acephate: insight into the phonon signatures", American Physical Society, 2007 March meeting, Denver, CO (oral presentation, Mar. 2007). [abstract]

  28. X.-H. Peng*, A. Alizadeh, N. Bhate, L. B. Rowland, S. K. Nayak, S. K. Kumar, "The effect of polytype on energy gap in SiC nano-clusters", American Physical Society, 2006 March meeting, Baltimore, MD (oral presentation, Mar. 2006). [abstract]

  29. X.-H. Peng*, A. Alizadeh, N. Bhate, S. Ganti, P. Sharma, S. Nayak, S. Kumar, "Density functional study of strain effects on the energy gap in silicon nanoclusters", American Physical Society, 2006 March meeting, Baltimore, MD (poster presentation, Mar. 2006). [abstract]

  30. S. K. Kumar*, N. Adhikari, X.-H. Peng, S. K. Nayak, "Multiscale modeling of the surfactant mediated synthesis and supramolecular assembly of cobalt nanodots", American Institute of Chemical Engineers, 2004 November meeting, Austin, TX (oral presentation, Nov. 2004).

  31. N. Adhikari*, X.-H. Peng, S. K. Nayak, S. K. Kumar, "Modeling the surfactant mediated synthesis of quantum nanodots and their arrays", American Physical Society, 2004 March meeting, Montreal, Quebec, Canada (oral presentation, Mar. 2004). [abstract]

Colloquium and Seminar Talks


  1. [Invited] "Computational Research of materials for nanoscale semiconductors and Li-ion battery application", Department of Physics, Virginia Commonwealth University, Richmond, VA, Nov. 1st, 2019.

  2. [Invited] "First principles density-functional theory calculations, projects overview", Department of Electronic Engineering, Xi’an University of Technology, Xi'an, China, May 31st, 2019.

  3. [Invited] "Computational materials research for applications in nano-semiconductors and Li-ion batteries", School of Physics and Optoelectronic Engineering, Xidian University, Xi'an, China, May 31st, 2019.

  4. [Invited] "First principles computational methods overview and tutorial on the VASP code", School of Chemistry and Chemical Engineering, Hunan University, Changsha, China, May 29th, 2019.

  5. [Invited] "Computational materials research for applications in nano-semiconductors and Li-ion batteries", School of Precision Instrument and Opto-Electronics Engineering, Tianjin University, Tianjin, China, May 21st, 2019.

  6. [Invited] "Computational materials research for applications in nano-semiconductors and Li-ion batteries", College of Engineering, Peking University, Beijing, China, May 20th, 2019.

  7. [Invited] "Materials research for applications in nano-electronics and renewable energies using computational methods", Physics Department, Beijing Normal University, Beijing, China, May 16th, 2019.

  8. [Invited] "Materials research for applications in nano-electronics and renewable energies using first-principles computation", Physics Department, Jianghan University, Wuhan, China, May 4th, 2018.

  9. "Computational materials research for applications in nano-electronics and renewable energies", Science and Mathematics Seminar, College of Integrative Sciences and Arts, Arizona State University, August 31st, 2016.

  10. [Invited] "Computational materials research and applications in nano-electronics and renewable energies", Guangzhou Institute of Geochemistry, Chinese Academy of Science, Guangzhou, China, June 4th, 2015.

  11. [Invited] "Frontier research of material sciences from the aspect of computational physics and chemistry", Chemistry Department, Hunan University, Changsha, China, May 28th, 2015.

  12. [Invited] "Computational materials research for applications in nano-electronics and renewable energies", Chemistry Department, Hunan University, Changsha, China, June 9th, 2014.

  13. "Computational materials research for applications in nano-electronics and renewable energies", Science and Mathematics Seminar, School of Letters and Sciences, ASU, Mesa, AZ, August, 28th, 2013.

  14. [Invited] "Strain engineered electronic properties in semiconductor nanostructures", Physics Department, Washington University in St. Louis, St. Louis, MO, February 25th, 2013.

  15. [Invited] "Energy gaps and quantum carriers in strained nanostructures", College of Nanoscale Science and Engineering, University at Albany, State University of New York, Albany, NY, February 21st, 2013.

  16. [Invited] "Energy gaps and quantum carriers in strained nanostructures", Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, NY, February 20th, 2013.

  17. [Invited] "Predictive modeling for nanoscale system using first principles calculation: -- Structural, electronic and catalytic properties", California State University, Fresno, CA, October 12th, 2012.

  18. [Invited]"Predictive modeling for nanoscale system using first-principles calculations", Beijing Computational Science Research Center, Beijing, China, May 24th, 2012.

  19. "Predictive modeling for nanoscale system using first principles calculation: -- Structural, electronic and catalytic properties", SMACS (Simulation, Modeling, and Applied Cognitive Science) Program Seminar, Arizona State University, Mesa, AZ, March 7th, 2012.

  20. "Predictive modeling for nanoscale system using first principles calculation: -- its application to photovoltaic materials", AISES (American Indian Science and Engineering Society) Program Seminar, Arizona State University, Tempe, AZ, February 16th, 2012.

  21. "Predictive modeling for nanoscale system using first principles calculation: -- Structural, electronic and catalytic properties", Department of Applied Sciences and Mathematics, Arizona State University, Mesa, AZ, August 30th, 2011.

  22. [Invited] "Predictive modeling for nanoscale materials using first principles calculation: -- Photoluminescence of quantum dots and Stark effect in fluorescent molecules", Department of Mechanical Engineering, University of Houston, Houston, TX, May 21st, 2009

  23. "Predictive modeling for nanoscale materials using first principles calculation", Department of Physics, Arizona State University, Tempe, AZ, November 10th, 2008

  24. [Invited] "Tunable luminescence from silicon quantum dots", Department of Physics, University of Massachusetts, Dartmouth, MA, March 27th, 2008

  25. [Invited] "Tunable luminescence from silicon quantum dots", Department of Physics, University of Wisconsin-Eau Claire, Eau Claire, WI, March 11th, 2008

  26. [Invited] "Tunable luminescence from silicon quantum dots", Department of Physics, Westminster College, Fulton, MO, February 6th, 2008

  27. [Invited] "Tunable luminescence from silicon quantum dots", Department of Physics, Skidmore College, Saratoga Springs, NY, April 5th, 2007

  28. "Silicon quantum dots", Department of Physics, Rensselaer Polytechnic Institute, Troy, NY, July 19th, 2006