Study of Band Gap Engineering In Graphene Based Electrode Materials By Density Functional Calculations: A Search For High Performance Graphene Based Devices

摘要

Band gap tailoring is done by adsorbing different metals on graphene sheet The structural (density of states, band gap), electronic (V-I characteristics) and optical properties of pure graphene and graphene adsorbed with adsorbants like stannic tetra chloride and Beryllium have been studied by first principles calculations using (B3LYP), 3-21G basis set and local density approximation (LDA) of Perdew and Wan. Properties show promising device performance within the device's current-voltage characteristics which can be applied for various optoelectronic devices and analog electronics. Lower electron-effective masses has been associated with higher mobility and therefore very careful observation and attention is to be paid in maximizing the carrier density.