DFT Studies of Electrical and Optical Properties of Graphene Quantum Dot Based Devices

Abstract

Graphene quantum dots (GQD) are tiny particles, which have novel properties. These properties play a vital role in innovative devices like sensors, energy storage and solar cell. Transition metal dichalcognised combining with graphene quantum dots have unique photoluminescence properties. Photovoltaic, photodectors and spintronic are examples of TMDCs with graphene quantum dot based devices. Density Functional Theory (DFT) is an essential tool to understand and explore the electronic and optical properties of TMDC/GQD. To study many-body electronic system Atomistic tool kit (ATK) package will be used along with local density approximation (LDA) and Generalized Gradient Approximation (GGA) as exchange and correlation function. Simulated data would be used to determine the I-V characteristic, density of states and structural arrangement. We will calculate the density of state, band structure, transmission spectra, optical spectrum, Eigen state and projected density of state, to understand the best results of TMDCs i.e. (MoS2, MoSe2, WS2, WSe2) with Graphene quantum dot. This project will try to pin-point the ideal configuration of a modified GDQs for its application in photodectors and spintronic.