Affiliation:
1. Department of Electronic Science and Technology, School of Electrical and Electronic Engineering, Harbin University of Science and Technology, Harbin 150080, China
2. Key Laboratory of Engineering Dielectrics and its Application, Ministry of Education, Harbin University of Science and Technology, Harbin 150080, China
3. School of Physics, Harbin Institute of Technology, Harbin 150001, China
Abstract
The satisfactory performances of electronic structures, electronic and optical properties based on pure graphene and different components graphene of doping N, doping In and doping N–In were acquired by First-principle calculations. The pure graphene is an excellent semiconductor material with the zero gap. However, when graphene is doped with N, In and N–In, the gaps of energy will be opened. In the results of three different doping, the gap values of N, In and N–In are 0.2, 0.37 and 0.51 eV, respectively. In N-doped graphene, as the electrons leave the carbon, electrons are trapped by the nitrogen. On the contrary, electrons leave the indium atom and are picked up by the carbon for the In-doped graphene. When graphene is doped with N–In, more electrons (0.61 e) will be lost to nitrogen atoms compared with N-doped graphene (0.27 e) and more electrons (1.97 e) will be obtained to indium atoms compared with In-doped graphene (1.93 eV). After N, In, N–In doping, the overall strength of graphene absorption peaks will be weakened, which is more obvious for low-frequency peaks of graphene-doped with N and In. Pure graphene and N–In-doped graphene have similar absorption curves, but the difference between them is that the peak value of low-frequency absorption peak of N–In-doped graphene will be decreased compared with pure graphene. It is a satisfactory result to fully demonstrate that the band gap of graphene-doped system can be better regulated by the addition of nitrogen and indium atoms.
Funder
National Natural Science Foundation of China
Publisher
World Scientific Pub Co Pte Ltd
Subject
Condensed Matter Physics,Statistical and Nonlinear Physics
Cited by
2 articles.
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