Investigation of electronic properties of phosphorus doped zigzag graphene nanoribbons for nano applications

Abstract

In this paper, electrical and electronic properties of a Graphene Nano Ribbon (GNR) are studied using virtual Nano Lab (VNL) for future applications. GNR consisting of 48 carbon atoms is studied and various percentage of Phosphorus (P) substitutional doping is done. The properties are observed for pristine zigzag (ZGNR) and phosphorus doped ZGNR. Initial doping of approximately 2% shows a clear metallic behavior due to the absence of band gap as seen in its band structure and density of states. In addition to this, a total energy for the structure of pristine and doped GNR is also calculated. It is observed that with the addition of dopant, the total energy decreases. For pristine GNR it is calculated as −7699.353440 eV, for one doped P it is calculated as −7801.842983 eV and for three doped P it is calculated as −8004.997969 which may lead to the more stable structure. Using the total energies of the structures, cohesive energy calculations are done for all structures. To further study such behavior increase in dopant concentrations is done and in addition same sub lattice and different sub lattice positions of doping are also studied. The work aims to find out the best possible concentrations and location of P dopant in ZGNR structure so that an enhancement in its applications for future use can be made.