Structural, Electronic, Magnetic, and Vibrational Properties of Graphene and Silicene: A First-Principles Perspective

  • Thaneshwor P. Kaloni

Student thesis: Doctoral Thesis


This thesis covers the structural, electronic, magnetic, and vibrational properties of graphene and silicene. In Chapter I, we will start with an introduction to graphene and silicene. In Chapter II, we will briefly discuss about the methodology (i. e. density functional theory)In Chapter III, we will introduce band gap opening in graphene either by introducing defects/doping or by creating superlattices with h-BN substrate. In Chapter IV, we will focus on the structural and electronic properties of K and Ge-intercalated graphene on SiC(0001). In addition, the enhancement of the superconducting transition temperature in Li-decorated graphene supported by h-BN substrate will be discussed. In Chapter V, we will discuss the vibrational properties of free-standing silicene. In addition, superlattices of silicene with h-BN as well as the phase transition in silicene by applying an external electric field will be discussed. The electronic and magnetic properties transition metal decorated silicene will be discussed, in particular the realization of the quantum anomalous Hall effect will be addressed. Furthermore, the structural, electronic, and magnetic properties of Mn decorated silicene supported by h-BN substrate will be discussed. The conclusion is included in Chapters VI. Finally, we will end with references and a list of publications for this thesis.
Date of AwardNov 2013
Original languageEnglish (US)
Awarding Institution
  • Physical Sciences and Engineering
SupervisorUdo Schwingenschloegl (Supervisor)


  • Graphene
  • Silicene
  • Superconductor
  • Semiconductor
  • DFT
  • Electronic Structure

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