CALCULATION OF ELECTRONIC STRUCTURES AND OPTICAL PROPERTIES OF GRAPHENE WITH TRANSITION METAL ATOM DOPANTS USING DFT METHOD

• Main Author: Unmu Dzujah, Diyan
• Format: Theses
• Language: Indonesia
• Subjects: Fisika
• Online Access: https://digilib.itb.ac.id/gdl/view/53824
• Institution: Institut Teknologi Bandung

Graphene has wonderous electrical and optical properties due to the existence of dirac cone in its Fermi energy level, where there is a meeting point of valence band and conduction band thus creating a zero band gap. In this study, various transition metal atoms (Zn, Au, Ni, and Co) are used as dopants to see the effects of dopant towards electronics structures, DOS, PDOS, along with optical structures such as dielectric function, absorption coefficient, optical conductivity, and plasmons frequency of the graphene calculated using Density Functional Theory (DFT) using Quantum Espresso package. The calculation results show that substitution of transition metal atom in graphene structure cause the change of electrical properties such as the shift of Fermi energy and change in the charge distribution due to the dopant. TM-doped graphene structures showed metallic characteristic. The effects on optical properties are the appearance of new absorption peak, shift of absorption peaks, as well as the shift of plasmons frequency. These results show that electrical and optical properties of graphene can be modified by substituting atom into its structure, thus very helpful to design the properties of materials for various purposes, especially related to optoelectronics devices.