A DFT study of electronic and thermoelectric properties of arsenic doped graphene

Abstract

This study mainly focuses on the electronic and thermoelectric properties of arsenic (As) doped monolayer graphene, Gr7As. Calculations were done using Density Functional Theory. Plane-Wave Self-Consistent Field (PWscf) code of the Quantum Espresso is used for the calculations. A 2x2x1 graphene supercell is used. Electronic properties of pristine and arsenic doped monolayer graphene are examined by First Principle Study. BoltzTraP package is used for the calculation of thermoelectric properties of arsenic doped monolayer graphene. The addition of foreign atoms into pure graphene provides a possibility for band opening. By band opening, several properties of graphene can be changed depending upon the type of dopant and its concentration. Here, in this study, we investigate the properties of graphene doped by 4p dopant for various applications. We show that by adding 4p dopant like arsenic in the pristine graphene, the behaviour changes from semi-metallic to metallic and there is a significant increase in the value of the Seebeck coefficient and figure of merit.