The New Jersey Institute of Technology's
Electronic Theses & Dissertations Project

Title:	Computational studies of electronic structure of doped graphene
Author:	Chu, Yan
View Online:	njit-etd2015-065 (ix, 43 pages ~ 1.1 MB pdf)
Department:	Committee for the Interdisciplinary Program in Materials Science and Engineering
Degree:	Master of Science
Program:	Materials Science and Engineering
Document Type:	Thesis
Advisory Committee:	Ravindra, N. M. (Committee chair) Jaffe, Michael (Committee member) Opyrchal, Halina (Committee member) Mani, Balraj Subra (Committee member) Hammond, Willis B. (Committee member)
Date:	2015-05
Keywords:	Doped graphene Electronic properties
Availability:	Unrestricted
Abstract:	In the literature, extensive studies have been performed to study the electronic properties of doped graphene. This is due to the potentially large number of applications of graphene in p-n junctions, transistors, photodiodes and lasers. By utilizing single heteroatom chemical doping method or electric field-induced method, one can introduce a band gap, ranging from 0.1eV to 0.5eV, in graphene. A tunable bandgap is highly desirable because it would allow significant flexibility in the design and optimization of such devices, particularly if it could be tuned by adjusting the doping configurations. Here, we demonstrate the realization of a widely tunable electronic bandgap in B and N co-doped graphene, of which the dopant concentration is from 6.25% to 75%. A recent study of the impact of co-doping on the band gap and bond length of graphene, from Pooja Rani Research Group in 2013, has inspired this research to further investigate the co-doping method. Materials Studio simulation tool, based on Density Functional Theory, has been utilized in this study. The simulations show that, with up to 75% concentration, a 2.99eV wide band gap is obtained. An ascending trend line (band gap as a function of dopant atoms) is also obtained from extensive simulation results. The results of this work, i.e., heteroatoms co-doping band gap control suggests novel nanoelectronics device applications based on graphene.