Prof. Xihong Peng's Computational Group

Google Scholar Citation Record: [Xihong Peng]

A. Peer-Reviewed Journal Articles (*corresponding author, advised student, †advised visiting scholar)

  1. Xihong Peng*, Qun Wei, Guang Yang†, "Enhanced carrier mobility in anisotropic tetrahex-carbon through strain engineering", Carbon 165,37-44 (2020). [link], [pdf]

  2. Qun Wei, Guang Yang†, Xihong Peng*, "Auxetic tetrahex carbon with ultrahigh strength and a direct band gap", Physical Review Applied 13,034065 (2020). [link], [pdf]

  3. Chi Ma†, Tianxing Ma, Xihong Peng*, "Quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons", Journal of Physics: Condensed Matter 32,175301 (2020). [link], [pdf]

  4. Jyoti Prakash, Umesh Prasad, Xuan Shi, Xihong Peng, Bruno Azeredo, Arunachala M. Kannan*, "Photoelectrochemical water splitting using lithium doped bismuth vanadate photoanode with near-complete bulk charge separation", Journal of Power Sources 448,227418 (2020). [link], [pdf]

  5. Andrew Dopilka, Xihong Peng*, Candace K. Chan*, "Ab initio Investigation of Li and Na Migration in Guest Free Type I Clathrates", Journal of Physical Chemistry C 123,22812-22822 (2019). [link], [pdf]

  6. Qun Wei, Wen Tong, Bing Wei, Meiguang Zhang, Xihong Peng*, "Six new silicon phases with direct band gaps", Physical Chemistry Chemical Physics 21, 19963-19968 (2019).[link], [pdf]

  7. Qun Wei, Chenyang Zhao, Meiguang Zhang, Haiyan Yan, Bing Wei, Xihong Peng*, "New stable structures of HeN3 predicted using first-principles calculations", Journal of Alloys and Compounds 800, 505-511 (2019). [link], [pdf]

  8. Evan Garrison, Candace K. Chan, Xihong Peng*, "Size and strain effects on mechanical and electronic properties of green phosphorene nanoribbons", AIP Advance 8, 115124 (2018). [link], [pdf]

  9. Andrew Dopilka, Ran Zhao, J. Mark Weller, Svilen Bobev, Xihong Peng, Candace K. Chan*, "Experimental and Computational Study of the Lithiation of Ba8AlyGe46-y Based Bype I Germanium Clathrates", ACS Applied Materials & Interfaces 10 (44), 37981-37993 (2018). [link], [pdf]

  10. Guang Yang†, Tianxing Ma*, Xihong Peng*, "Superior mechanical flexibility and strained-engineered direct-indirect band gap transition of green phosphorene", Applied Physics Letters 112, 241904 (2018). [link], [pdf]

  11. Kwai S. Chan*, Michael A. Miller, Xihong Peng, "First-Principles Computational Study of Hygrogen Storage in Silicon Clathrates", Materials Research Letters 6 (1), 72-78 (2018). [link], [pdf]

  12. Kwai S. Chan*, Xihong Peng, "First-Principles Study of the Electronic Structure of Type I Hybrid Carbon-Silicon Clathrates", Journal of Electronic Materials 45 (8), 4246-4255 (2016). [link], [pdf]

  13. Xihong Peng, Qun Wei†, Ying Li, Candace Chan*, "First principles study of lithiation of type I Ba-doped silicon clathrates", Journal of Physical Chemistry C 119(51), 28247-28257 (2015). [link], [pdf]

  14. A. Arvay, J. French, J.-C. Wang, X.-H. Peng, A. M. Kannan*, "Modeling and simulation of biologically inspired flow field designs for proton exchange membrane fuel cells", The Open Electrochemistry Journal 6, 1-9 (2015). [link], [pdf]

  15. Xihong Peng, Man Li, Candace Chan*, "Investigation of the optical absorbance, electronic, and photocatalytic properties of (Cu1-xCox)2(OH)PO4 solid solutions", Journal of Physical Chemistry C 119, 4684-4693 (2015). [link], [pdf]

  16. Zhigang Liu*, Zili Wu, Xihong Peng, Andrew Binder, Songhai Chai, Sheng Dai, "Origin of active oxygen in a ternary CuOx/Co3O4-CeO2 catalyst for CO oxidation", Journal of Physical Chemistry C 118, 27870-27877 (2014). [link], [pdf]

  17. Xihong Peng*, Qun Wei†, "Chemical scissors cut phosphorene nanostructures", Materials Research Express 1, 045041 (2014). [link], [pdf]

  18. Xihong Peng*, A. Copple, Qun Wei†, "Edge effects on the electronic properties of phosphorene nanoribbons", J. Appl. Phys. 116, 144301 (2014). [link], [pdf]

  19. Qun Wei†, Xihong Peng*, "Superior mechanical flexibility of phosphorene and few-layer black phosphorus", Appl. Phys. Lett. 104, 251915 (2014). [link], [pdf]

  20. Xihong Peng*,Qun Wei†, A. Copple, "Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene", Phys. Rev. B 90, 085402 (2014). [link], [pdf]

  21. Kwai S. Chan*, Michael A. Miller, Wuwei Liang, Carol Ellis-Terrell, and , Xihong Peng, "First principles computational design and synthesis of hybrid carbon-silicon clathrates", Journal of Materials Science 49, 2723-2733 (2014). [link], [pdf]

  22. Nicholas A. Wagner, Rahul Raghavan, Ran Zhao, Qun Wei†,Xihong Peng, and C. K. Chan*, "Electrochemical cycling of sodium-filled silicon clathrate", ChemElectroChem 1, 347-353 (2014). [link]

  23. M. Li, Q. Cheng, R. M. Wittman, Xihong Peng, and C. K. Chan*, "Electrochemical and photoelectrochemical properties of the copper hydroxyphosphate mineral libethenite", ChemElectroChem 1, 663-672 (2014). [link], [pdf]

  24. Xihong Peng*, A. Copple, "Origination of the direct-indirect band gap transition in strained wurtzite and zinc-blende GaAs nanowires: a first principles study", Phys. Rev. B 87, 115308 (2013). [link], [pdf]

  25. A. Arvay, J. French, J.-C. Wang, X.-H. Peng, A. M. Kannan*, "Nature inspired flow field design for proton exchange membrane fuel cell", International Journal of Hydrogen Energy 38, 3717 (2013). [link]

  26. Q. Cheng, Xihong Peng, C. K. Chan*, "Structural and photoelectrochemical evaluation of nanotextured Sn-doped AgInS2 films prepared by spray pyrolysis", ChemSusChem 6 (1), 102-109 (2013). [link]

  27. M. Rodriguez, Xihong Peng, L. Liu, Y. Li, and J. M. Andino*, "A density functional theory and experimental study of CO2 interaction with brookite TiO2", the Journal of Physical Chemistry C 116 (37), 19755-19764 (2012). [link]

  28. A. Arvay, E. Yli-Rantala, C.-H. Liu, X.-H. Peng, P. Koski, L. Cindrella, P. Kauranen, P.M. Wilde, and A. M. Kannan*, "Characterization techniques for gas diffusion layers for proton exchange membrane fuel cells - a review", J. Power Sources 213, 317-337 (2012). [link]

  29. A. Copple, N. Ralston, Xihong Peng*, "Engineering direct-indirect band gap transition in wurtzite GaAs nanowires through size and uniaxial strain", Appl. Phys. Lett.100, 193108 (2012). [link], [pdf]

  30. Xihong Peng*, F. Tang, A. Copple, "Engineering the work function of armchair graphene nanoribbons using strain and surface functional species: a first principles study", J. Phys.: Condens. Matter 24, 075501(2012). [link]

  31. A. Arvay, A. Ahmed, X.-H. Peng, A. M. Kannan*, "Convergence criteria establishment for 3D simulation of proton exchange membrane fuel cell", International Journal of Hydrogen Energy 37, 2482-2489 (2012). [link]

  32. Xihong Peng*, F. Tang, P. Logan, "Band structure of Si/Ge core-shell nanowires along [110] direction modulated by external uniaxial strain", J. Phys.: Condens. Matter 23, 115502 (2011). [link]

  33. Xihong Peng*, S. Velasquez, "Strain modulated band gap of edge passivated armchair graphene nanoribbons", Appl. Phys. Lett. 98, 023112 (2011). [link], [pdf]

  34. J. F. Lin, C. W. Mason, A. Adame, X. Liu, X.-H. Peng, A. M. Kannan*, "Synthesis of Pt nanocatalyst with micelle-encapsulated multi-walled carbon nanotubes as support for proton exchange membrane fuel cells", Electrochimica Acta 55, 6496 (2010). [link]

  35. Xihong Peng*, P. Logan, "Electronic properties of strained Si/Ge core-shell nanowires" Appl. Phys. Lett. 96, 143119 (2010). [link], [pdf]

  36. P. Logan, Xihong Peng*, "Strain-modulated electronic properties of Ge nanowires: A first-principles study", Phys. Rev. B 80, 115322 (2009). [link], [pdf]

  37. Xihong Peng*, A. Alizadeh, S. K. Kumar, and S. K. Nayak, "Ab-initio study of size and strain effects on the electronic properties of Si nanowires", Int. J. of Applied Mechanics 1, 483 (2009). [link], [pdf]

  38. Y. Zhang, Xihong Peng, Y. Chen, A. Curino, W. Andreoni, X. Zhang, and S. K. Nayak*, "A first principle study of terahertz (THz) spectra of acephate", Chem. Phys. Lett. 452, 59 (2008). [link]

  39. S. Sreekala*,X.-H. Peng, P. M. Ajayan, and S. K. Nayak, "Effect of strain on band gap and effective mass in zigzag single-wall carbon nanotubes", Phys. Rev. B 77, 155434 (2008). [link], [pdf]

  40. X.-H. Peng, S. K. Nayak*, A. Alizadeh, K. K. Varanasi, N. Bhate, L. B. Rowland, and S. K. Kumar, "First principles study of the effects of polytype and size on energy gaps in SiC nanoclusters", J. Appl. Phys. 102, 024304 (2007). [link], [pdf]

  41. X.-H. Peng*, A. Alizadeh, N. Bhate, S. K. Kumar, and S. K. Nayak, "First principles investigation of strain effects on the energy gaps in Si nanoclusters", J. Phys.: Condens. Matter 19, 266212 (2007). [link]

  42. X.-H. Peng*, S. Ganti, A. Alizadeh, P. Sharma, S. K. Kumar, and S. K. Nayak, "Strain engineered photoluminescence of silicon nanoclusters", Phys. Rev. B 74, 035339 (2006). [link], [pdf]

  43. K. Iyakutti*, A. Bodapati, X.-H. Peng, P. Keblinski, S. K. Nayak, "Electronic band structure, electron-phonon interaction and superconductivity of (5, 5), (10, 10) and (5, 0) carbon nanotubes", Phys. Rev. B 73, 035413 (2006). [link], [pdf]

  44. X.-H. Peng, S. Ganti, P. Sharma*, A. Alizadeh, S. K. Nayak, S. K. Kumar, "Novel scaling laws for band gaps of quantum dots", J. Comput. Theor. Nanosci. 2, 469 (2005). [link], [pdf]

  45. N. P. Adhikari, X.-H. Peng, A. Alizadeh, S. Ganti, S. K. Nayak, and S. K. Kumar*, "Multiscale modeling of the surfactant mediated synthesis and supramolecular assembly of cobalt nanodots", Phys. Rev. Lett. 93, 188301 (2004). [link], [pdf]

  46. M. Zhan*, Z. -G. Zheng, G. Hu, X.-H. Peng, "Nonlocal chaotic phase synchronization", Phys. Rev. E 62, 3552 part A (2000). [link], [pdf]

B. Book Chapters

  1. X.-H. Peng*, P. Logan, F. Tang, "Electronic properties of Si and Ge nanowires, a first- principles study", Handbook of Nanomaterials Properties, Bharat Bhushan (Editor), 2014, page 51-83. Springer. [link]

  2. X.-H. Peng*, F. Tang, P. Logan, "First principles study of Si/Ge core-shell nanowires -Structural and Electronic Properties", Chapter 4, Nanowires - Fundamental Research, ISBN: 978-953-307-327-9, Abbass Hashim (Editor), 2011 In Tech. [link], [pdf]

  3. N. Adhikari*, X.-H. Peng, A. Alizadeh, S. Nayak, and S. K. Kumar, "Multiscale modeling of the synthesis of quantum nanodots and their arrays", Chapter 4, Nanomaterials: Design and Simulation, P. B. Balbuena & J. M. Seminario (Editors), 2007 Elsevier. [link]